4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline

C52H36N6 — CID 170034469

About 4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline

4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline (PubChem CID 170034469) has the molecular formula C52H36N6 and a molecular weight of 744.90 g/mol. Its IUPAC name is 4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline.

Molecular Properties

• Compound Name: 4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline
• PubChem CID: 170034469
• Molecular Formula: C52H36N6
• Molecular Weight: 744.90 g/mol
• Exact Mass: 744.30
• IUPAC Name: 4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline
• SMILES: Nc1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc(-n7c(-c8ccccc8)nc8ccccc87)c6)c5)n4)c3)cc2)cc1
• InChI: InChI=1S/C52H36N6/c53-45-30-28-36(29-31-45)35-24-26-37(27-25-35)40-16-9-19-43(32-40)50-55-49(38-12-3-1-4-13-38)56-51(57-50)44-20-10-17-41(33-44)42-18-11-21-46(34-42)58-48-23-8-7-22-47(48)54-52(58)39-14-5-2-6-15-39/h1-34H,53H2
• InChIKey: OLDKLJLSTZFPDA-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 82.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.90
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline?

The IUPAC name of 4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline (CID 170034469) is 4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline.

What is the SMILES notation for 4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline?

The canonical SMILES for 4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline is Nc1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc(-n7c(-c8ccccc8)nc8ccccc87)c6)c5)n4)c3)cc2)cc1.

What is the InChIKey of 4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline?

The InChIKey is OLDKLJLSTZFPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N6/c53-45-30-28-36(29-31-45)35-24-26-37(27-25-35)40-16-9-19-43(32-40)50-55-49(38-12-3-1-4-13-38)56-51(57-50)44-20-10-17-41(33-44)42-18-11-21-46(34-42)58-48-23-8-7-22-47(48)54-52(58)39-14-5-2-6-15-39/h1-34H,53H2.

What are the key properties of 4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline?

4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline has a molecular weight of 744.90 g/mol, XLogP of 12.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline is sourced from PubChem (CID 170034469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).