1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole

C40H31F3N4 — CID 177105719

IUPAC1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole
SMILESCN1CN(c2cc(N3CN(c4c(-c5ccccc5)cccc4-c4ccccc4)c4ccccc43)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C40H31F3N4/c1-44-26-45(36-20-9-8-19-35(36)44)31-23-30(40(41,42)43)24-32(25-31)46-27-47(38-22-11-10-21-37(38)46)39-33(28-13-4-2-5-14-28)17-12-18-34(39)29-15-6-3-7-16-29/h2-25H,26-27H2,1H3
InChIKeyYVAJCMGKDVPFNG-UHFFFAOYSA-N
MW624.71 g/mol
LogP10.83
Rot. Bonds5

About 1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole

1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole (PubChem CID 177105719) has the molecular formula C40H31F3N4 and a molecular weight of 624.71 g/mol. Its IUPAC name is 1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole.

Molecular Properties

Compound Name1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole
PubChem CID177105719
Molecular FormulaC40H31F3N4
Molecular Weight624.71 g/mol
Exact Mass624.25
IUPAC Name1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole
SMILESCN1CN(c2cc(N3CN(c4c(-c5ccccc5)cccc4-c4ccccc4)c4ccccc43)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C40H31F3N4/c1-44-26-45(36-20-9-8-19-35(36)44)31-23-30(40(41,42)43)24-32(25-31)46-27-47(38-22-11-10-21-37(38)46)39-33(28-13-4-2-5-14-28)17-12-18-34(39)29-15-6-3-7-16-29/h2-25H,26-27H2,1H3
InChIKeyYVAJCMGKDVPFNG-UHFFFAOYSA-N
XLogP10.83
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole?
The IUPAC name of 1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole (CID 177105719) is 1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole.
What is the SMILES notation for 1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole?
The canonical SMILES for 1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole is CN1CN(c2cc(N3CN(c4c(-c5ccccc5)cccc4-c4ccccc4)c4ccccc43)cc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole?
The InChIKey is YVAJCMGKDVPFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31F3N4/c1-44-26-45(36-20-9-8-19-35(36)44)31-23-30(40(41,42)43)24-32(25-31)46-27-47(38-22-11-10-21-37(38)46)39-33(28-13-4-2-5-14-28)17-12-18-34(39)29-15-6-3-7-16-29/h2-25H,26-27H2,1H3.
What are the key properties of 1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole?
1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole has a molecular weight of 624.71 g/mol, XLogP of 10.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole is sourced from PubChem (CID 177105719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).