10-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole

C48H33N5 — CID 167045825

About 10-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole

10-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole (PubChem CID 167045825) has the molecular formula C48H33N5 and a molecular weight of 679.83 g/mol. Its IUPAC name is 10-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole.

Molecular Properties

• Compound Name: 10-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole
• PubChem CID: 167045825
• Molecular Formula: C48H33N5
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.27
• IUPAC Name: 10-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole
• SMILES: c1ccc(C2=NC(c3cccc(-c4ccc5ccc6ccc7nc(-c8ccccc8)n(-c8ccccc8)c7c6c5c4)c3)N=C(c3ccccc3)N2)cc1
• InChI: InChI=1S/C48H33N5/c1-5-14-34(15-6-1)45-50-46(35-16-7-2-8-17-35)52-47(51-45)39-21-13-20-37(30-39)38-27-25-32-24-26-33-28-29-42-44(43(33)41(32)31-38)53(40-22-11-4-12-23-40)48(49-42)36-18-9-3-10-19-36/h1-31,47H,(H,50,51,52)
• InChIKey: LVDUDFBMGDULEX-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 54.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	1
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 10-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole?

The IUPAC name of 10-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole (CID 167045825) is 10-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole.

What is the SMILES notation for 10-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole?

The canonical SMILES for 10-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole is c1ccc(C2=NC(c3cccc(-c4ccc5ccc6ccc7nc(-c8ccccc8)n(-c8ccccc8)c7c6c5c4)c3)N=C(c3ccccc3)N2)cc1.

What is the InChIKey of 10-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole?

The InChIKey is LVDUDFBMGDULEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N5/c1-5-14-34(15-6-1)45-50-46(35-16-7-2-8-17-35)52-47(51-45)39-21-13-20-37(30-39)38-27-25-32-24-26-33-28-29-42-44(43(33)41(32)31-38)53(40-22-11-4-12-23-40)48(49-42)36-18-9-3-10-19-36/h1-31,47H,(H,50,51,52).

What are the key properties of 10-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole?

10-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole has a molecular weight of 679.83 g/mol, XLogP of 11.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-diphenylnaphtho[1,2-e]benzimidazole is sourced from PubChem (CID 167045825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).