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

C₄₀H₃₁F₃N₄ — CID 177105719

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 Name: 1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole
• PubChem CID: 177105719
• Molecular Formula: C₄₀H₃₁F₃N₄
• Molecular Weight: 624.71 g/mol
• Exact Mass: 624.25
• IUPAC Name: 1-(2,6-diphenylphenyl)-3-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2H-benzimidazole
• SMILES: CN1CN(c2cc(N3CN(c4c(-c5ccccc5)cccc4-c4ccccc4)c4ccccc43)cc(C(F)(F)F)c2)c2ccccc21
• InChI: 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
• InChIKey: YVAJCMGKDVPFNG-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.71
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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).

Sources

• PubChem CID 177105719 — identifiers, structure, computed properties (public domain)

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