1-phenyl-2-[4-triphenylen-2-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]benzimidazole

C58H35N5 — CID 171812772

About 1-phenyl-2-[4-triphenylen-2-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]benzimidazole

1-phenyl-2-[4-triphenylen-2-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]benzimidazole (PubChem CID 171812772) has the molecular formula C58H35N5 and a molecular weight of 801.95 g/mol. Its IUPAC name is 1-phenyl-2-[4-triphenylen-2-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]benzimidazole.

Molecular Properties

• Compound Name: 1-phenyl-2-[4-triphenylen-2-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]benzimidazole
• PubChem CID: 171812772
• Molecular Formula: C58H35N5
• Molecular Weight: 801.95 g/mol
• Exact Mass: 801.29
• IUPAC Name: 1-phenyl-2-[4-triphenylen-2-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]benzimidazole
• SMILES: c1ccc(-n2c(-c3nc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)nc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)nc3ccccc32)cc1
• InChI: InChI=1S/C58H35N5/c1-2-17-40(18-3-1)63-54-28-13-12-27-53(54)59-58(63)57-61-55(60-56(62-57)39-30-32-50-46-24-7-5-20-42(46)44-22-9-11-26-48(44)52(50)35-39)38-16-14-15-36(33-38)37-29-31-49-45-23-6-4-19-41(45)43-21-8-10-25-47(43)51(49)34-37/h1-35H
• InChIKey: OKLWTAGIGIEFPQ-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.95
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-phenyl-2-[4-triphenylen-2-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]benzimidazole (CID 171812772) is 1-phenyl-2-[4-triphenylen-2-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]benzimidazole.

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

The canonical SMILES for 1-phenyl-2-[4-triphenylen-2-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]benzimidazole is c1ccc(-n2c(-c3nc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)nc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)nc3ccccc32)cc1.

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

The InChIKey is OKLWTAGIGIEFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N5/c1-2-17-40(18-3-1)63-54-28-13-12-27-53(54)59-58(63)57-61-55(60-56(62-57)39-30-32-50-46-24-7-5-20-42(46)44-22-9-11-26-48(44)52(50)35-39)38-16-14-15-36(33-38)37-29-31-49-45-23-6-4-19-41(45)43-21-8-10-25-47(43)51(49)34-37/h1-35H.

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

1-phenyl-2-[4-triphenylen-2-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]benzimidazole has a molecular weight of 801.95 g/mol, XLogP of 14.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-2-[4-triphenylen-2-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]benzimidazole is sourced from PubChem (CID 171812772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).