ContaminantDB: 1,1'-Bi-1H-imidazole, 2,2',4-tris(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4',5'-diphenyl-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:55:44 UTC

Update Date

2016-11-09 01:13:54 UTC

Accession Number

CHEM008960

Identification

Common Name

1,1'-Bi-1H-imidazole, 2,2',4-tris(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4',5'-diphenyl-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₄H₃₁Cl₃N₄O₂

Average Molecular Mass

754.110 g/mol

Monoisotopic Mass

752.151 g/mol

CAS Registry Number

100486-97-3

IUPAC Name

2,2',4-tris(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4',5'-diphenyl-1,1'-biimidazole

Traditional Name

2,2',4-tris(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4',5'-diphenyl-1,1'-biimidazole

SMILES

COC1=C(OC)C=C(C=C1)C1=C(N=C(N1N1C(=NC(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1Cl)C1=CC=CC=C1Cl)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C44H31Cl3N4O2/c1-52-37-26-25-30(27-38(37)53-2)42-40(31-19-9-12-22-34(31)45)49-44(33-21-11-14-24-36(33)47)51(42)50-41(29-17-7-4-8-18-29)39(28-15-5-3-6-16-28)48-43(50)32-20-10-13-23-35(32)46/h3-27H,1-2H3

InChI Key

CCDFGBMWPCTZSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

2-phenylimidazole
5-phenylimidazole
4-phenylimidazole
Dimethoxybenzene
O-dimethoxybenzene
1,2,4,5-tetrasubstituted imidazole
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Chlorobenzene
Halobenzene
Alkyl aryl ether
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
N-substituted imidazole
Heteroaromatic compound
Azacycle
Ether
Organohalogen compound
Organopnictogen compound
Hydrocarbon derivative
Organochloride
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.00016 g/L	ALOGPS
logP	9.56	ALOGPS
logP	11.56	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	54.1 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	236.35 m³·mol⁻¹	ChemAxon
Polarizability	77.51 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	0	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0001000900-d419aaa6d6b25b4b672d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0001001900-cdf73d5a68bf3e136f8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-1009101100-8f6bf5e4af76e155dce7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000000900-9f5b8e7353bf4b5ad1cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kmi-0003902800-1a5bfaab9299ca374d89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0009600000-cb9a9da872e846c421a0	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3034954

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1,1'-Bi-1H-imidazole, 2,2',4-tris(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4',5'-diphenyl- (CHEM008960)

Structure for CHEM008960: 1,1'-Bi-1H-imidazole, 2,2',4-tris(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4',5'-diphenyl-