2,9-bis(p-methoxybenzyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone (CED0188459)

Record Information

Version

1.0

Creation Date

2016-06-03 10:39:56 UTC

Update Date

2026-08-22 14:00:15 UTC

Accession Number

CHEM043174

Identification

Common Name

2,9-bis(p-methoxybenzyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone

Class

Small Molecule

Description

2,9-bis(p-methoxybenzyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone belongs to the phenanthrenes and derivatives, a class of benzenoids within the organic compounds. With an average molecular weight of 630.66 g/mol, 2,9-bis(p-methoxybenzyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone is a heavy molecule. This compound has the chemical formula C40H26N2O6. It has been found in or released from two recorded sources: drinking water and water supply (drinking water), as well as electrical and electronic equipment (antennas). The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₀H₂₆N₂O₆

Average Molecular Mass

630.656 g/mol

Monoisotopic Mass

630.179 g/mol

CAS Registry Number

83524-75-8

IUPAC Name

7,18-bis[(4-methoxyphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

Traditional Name

7,18-bis[(4-methoxyphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

SMILES

COC1=CC=C(CN2C(=O)C3=CC=C4C5=CC=C6C(=O)N(CC7=CC=C(OC)C=C7)C(=O)C7=C6C5=C(C=C7)C5=C4C3=C(C=C5)C2=O)C=C1

InChI Identifier

InChI=1S/C40H26N2O6/c1-47-23-7-3-21(4-8-23)19-41-37(43)29-15-11-25-27-13-17-31-36-32(40(46)42(39(31)45)20-22-5-9-24(48-2)10-6-22)18-14-28(34(27)36)26-12-16-30(38(41)44)35(29)33(25)26/h3-18H,19-20H2,1-2H3

InChI Key

LQDAMBYDGRGJGA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Anthracene
Phenanthrene
Isoquinolone
Isoquinoline
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Pyridinone
Alkyl aryl ether
Monocyclic benzene moiety
Pyridine
Heteroaromatic compound
Lactam
Ether
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00011 g/L	ALOGPS
logP	5.4	ALOGPS
logP	6.29	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	93.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	181.63 m³·mol⁻¹	ChemAxon
Polarizability	67.94 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0089-0400009000-ad1a34949bb33a31f8bd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0089-0700029000-ee440a997059fb92055a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00bc-9400000000-ffb673bc446fbb6cb0cf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-0000059000-358fb0eb3577b59f6df2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6u-0001596000-8a3899907eca748973b0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052o-1203930000-35dceb1953446f075451	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6262.0	Log mg/kg	[3500:11000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4	Q9Y237	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	36.0442
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	44.7633
Click to view 3D structure	Inward rectifier potassium channel 2	P35561	Mus musculus	Predicted (SEA)	15.492
Click to view 3D structure	Caspase-3	P42574	Humans	Predicted (SEA)	79.4841
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	470.676
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	287.886
Click to view 3D structure	Histone deacetylase 8	Q9BY41	Humans	Predicted (SEA)	312.954
Click to view 3D structure	Beta Lactamase	Q932Y6	Pseudomonas aeruginosa	Predicted (SEA)	19.7737
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	552.029
Click to view 3D structure	Sentrin-specific protease 8	Q96LD8	Humans	Predicted (SEA)	17.2047
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	375.389
Click to view 3D structure	Histone deacetylase 4	P56524	Humans	Predicted (SEA)	216.499
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	120.822
Click to view 3D structure	Sentrin-specific protease 6	Q9GZR1	Humans	Predicted (SEA)	34.7986
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	355.07
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	47.4102
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	198.36
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	335.919
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	24.5225
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	478.928
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	389.791
Click to view 3D structure	Histone deacetylase 2	Q92769	Humans	Predicted (SEA)	493.72
Click to view 3D structure	Histone deacetylase 7	Q8WUI4	Humans	Predicted (SEA)	204.043
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	321.673