1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(2-methylphenyl)benzimidazol-1-yl]phenyl]-2-(2-methylphenyl)benzimidazole

C49H35N7 — CID 155173960

About 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(2-methylphenyl)benzimidazol-1-yl]phenyl]-2-(2-methylphenyl)benzimidazole

1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(2-methylphenyl)benzimidazol-1-yl]phenyl]-2-(2-methylphenyl)benzimidazole (PubChem CID 155173960) has the molecular formula C49H35N7 and a molecular weight of 721.87 g/mol. Its IUPAC name is 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(2-methylphenyl)benzimidazol-1-yl]phenyl]-2-(2-methylphenyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(2-methylphenyl)benzimidazol-1-yl]phenyl]-2-(2-methylphenyl)benzimidazole
• PubChem CID: 155173960
• Molecular Formula: C49H35N7
• Molecular Weight: 721.87 g/mol
• Exact Mass: 721.30
• IUPAC Name: 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(2-methylphenyl)benzimidazol-1-yl]phenyl]-2-(2-methylphenyl)benzimidazole
• SMILES: Cc1ccccc1-c1nc2ccccc2n1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c(-c3ccccc3C)nc3ccccc32)c1
• InChI: InChI=1S/C49H35N7/c1-32-17-9-11-23-39(32)48-50-41-25-13-15-27-43(41)55(48)37-29-36(47-53-45(34-19-5-3-6-20-34)52-46(54-47)35-21-7-4-8-22-35)30-38(31-37)56-44-28-16-14-26-42(44)51-49(56)40-24-12-10-18-33(40)2/h3-31H,1-2H3
• InChIKey: MPUQNDPNFJWVMR-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.87
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(2-methylphenyl)benzimidazol-1-yl]phenyl]-2-(2-methylphenyl)benzimidazole?

The IUPAC name of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(2-methylphenyl)benzimidazol-1-yl]phenyl]-2-(2-methylphenyl)benzimidazole (CID 155173960) is 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(2-methylphenyl)benzimidazol-1-yl]phenyl]-2-(2-methylphenyl)benzimidazole.

What is the SMILES notation for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(2-methylphenyl)benzimidazol-1-yl]phenyl]-2-(2-methylphenyl)benzimidazole?

The canonical SMILES for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(2-methylphenyl)benzimidazol-1-yl]phenyl]-2-(2-methylphenyl)benzimidazole is Cc1ccccc1-c1nc2ccccc2n1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c(-c3ccccc3C)nc3ccccc32)c1.

What is the InChIKey of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(2-methylphenyl)benzimidazol-1-yl]phenyl]-2-(2-methylphenyl)benzimidazole?

The InChIKey is MPUQNDPNFJWVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N7/c1-32-17-9-11-23-39(32)48-50-41-25-13-15-27-43(41)55(48)37-29-36(47-53-45(34-19-5-3-6-20-34)52-46(54-47)35-21-7-4-8-22-35)30-38(31-37)56-44-28-16-14-26-42(44)51-49(56)40-24-12-10-18-33(40)2/h3-31H,1-2H3.

What are the key properties of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(2-methylphenyl)benzimidazol-1-yl]phenyl]-2-(2-methylphenyl)benzimidazole?

1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(2-methylphenyl)benzimidazol-1-yl]phenyl]-2-(2-methylphenyl)benzimidazole has a molecular weight of 721.87 g/mol, XLogP of 11.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(2-methylphenyl)benzimidazol-1-yl]phenyl]-2-(2-methylphenyl)benzimidazole is sourced from PubChem (CID 155173960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).