9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole

C48H31N5 — CID 138746453

About 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole (PubChem CID 138746453) has the molecular formula C48H31N5 and a molecular weight of 677.81 g/mol. Its IUPAC name is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole.

Molecular Properties

• Compound Name: 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole
• PubChem CID: 138746453
• Molecular Formula: C48H31N5
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.26
• IUPAC Name: 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7nc(-c8ccccc8)n(-c8ccccc8)c7c65)c4)c3)n2)cc1
• InChI: InChI=1S/C48H31N5/c1-5-14-33(15-6-1)45-50-46(34-16-7-2-8-17-34)52-47(51-45)39-21-13-20-36(31-39)37-26-28-41-38(30-37)25-24-32-27-29-42-44(43(32)41)53(40-22-11-4-12-23-40)48(49-42)35-18-9-3-10-19-35/h1-31H
• InChIKey: JMBUTRNLOWQGMG-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.81
LogP ≤ 5	11.85
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 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole?

The IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole (CID 138746453) is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole.

What is the SMILES notation for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole?

The canonical SMILES for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7nc(-c8ccccc8)n(-c8ccccc8)c7c65)c4)c3)n2)cc1.

What is the InChIKey of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole?

The InChIKey is JMBUTRNLOWQGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N5/c1-5-14-33(15-6-1)45-50-46(34-16-7-2-8-17-34)52-47(51-45)39-21-13-20-36(31-39)37-26-28-41-38(30-37)25-24-32-27-29-42-44(43(32)41)53(40-22-11-4-12-23-40)48(49-42)35-18-9-3-10-19-35/h1-31H.

What are the key properties of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole?

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole has a molecular weight of 677.81 g/mol, XLogP of 11.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole is sourced from PubChem (CID 138746453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).