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CAS 100486-97-3 2,2′,4-Tris(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4′,5′-diphenyl-1,1′-biimidazole molecular structure lightbox
CAS RN: 100486-97-3

2,2′,4-Tris(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4′,5′-diphenyl-1,1′-biimidazole

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  • Product code: starshine_CAS100486-97-3
  • Purity/Analytical Methods: >99.0%
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100486-97-3 / 2,4-bis(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-1-yl]-5-(3,4-dimethoxyphenyl)imidazole

1,1'-Bi-1H-imidazole, 2,2',4-tris(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4',5'-diphenyl- | DTXSID40888788 | RefChem:409164

Standard CAS: 100486-97-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100486-97-3
Multi CAS
No
Molecular Formula
C44H31Cl3N4O2
Molecular Weight
754.100000
Exact Mass
752.151259
SMILES
COC1=C(C=C(C=C1)C2=C(N=C(N2N3C(=C(N=C3C4=CC=CC=C4Cl)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7Cl)C8=CC=CC=C8Cl)OC
InChI
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
InChIKey
CCDFGBMWPCTZSG-UHFFFAOYSA-N
Synonyms
1,1'-Bi-1H-imidazole, 2,2',4-tris(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4',5'-diphenyl- DTXSID40888788 RefChem:409164 DTXCID901028062 2,2',4-TRIS(2-CHLOROPHENYL)-5-(3,4-DIMETHOXYPHENYL)-4',5'-DIPHENYL-1,1'-BIIMIDAZOLE

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
46
Fraction Csp3
0.05
Rotatable bonds
9
H-bond acceptors
6
Molar refractivity
216
TPSA
54.1

LogP / Solubility

WLOGP
12.37
MLOGP
10.95
XLogP3
12
Consensus LogP
11.77
Log S (ESOL)
-12.36
Class (ESOL)
Insoluble
Log S (Ali)
-14.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.91
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.46

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 6 of 6 companies. For more detailed information, please visit ECHA C&L website.

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