6-(5-diphenylphosphorylbenzo[a]carbazol-11-yl)benzimidazolo[1,2-c]quinazoline

C₄₂H₂₇N₄OP — CID 134509238

About 6-(5-diphenylphosphorylbenzo[a]carbazol-11-yl)benzimidazolo[1,2-c]quinazoline

6-(5-diphenylphosphorylbenzo[a]carbazol-11-yl)benzimidazolo[1,2-c]quinazoline (PubChem CID 134509238) has the molecular formula C₄₂H₂₇N₄OP and a molecular weight of 634.68 g/mol. Its IUPAC name is 6-(5-diphenylphosphorylbenzo[a]carbazol-11-yl)benzimidazolo[1,2-c]quinazoline.

Molecular Properties

• Compound Name: 6-(5-diphenylphosphorylbenzo[a]carbazol-11-yl)benzimidazolo[1,2-c]quinazoline
• PubChem CID: 134509238
• Molecular Formula: C₄₂H₂₇N₄OP
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.19
• IUPAC Name: 6-(5-diphenylphosphorylbenzo[a]carbazol-11-yl)benzimidazolo[1,2-c]quinazoline
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1cc2c3ccccc3n(-c3nc4ccccc4c4nc5ccccc5n34)c2c2ccccc12
• InChI: InChI=1S/C42H27N4OP/c47-48(28-15-3-1-4-16-28,29-17-5-2-6-18-29)39-27-34-30-19-10-13-25-37(30)45(40(34)32-21-8-7-20-31(32)39)42-44-35-23-11-9-22-33(35)41-43-36-24-12-14-26-38(36)46(41)42/h1-27H
• InChIKey: MZQVCUJSVRATKV-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 52.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(5-diphenylphosphorylbenzo[a]carbazol-11-yl)benzimidazolo[1,2-c]quinazoline?

The IUPAC name of 6-(5-diphenylphosphorylbenzo[a]carbazol-11-yl)benzimidazolo[1,2-c]quinazoline (CID 134509238) is 6-(5-diphenylphosphorylbenzo[a]carbazol-11-yl)benzimidazolo[1,2-c]quinazoline.

What is the SMILES notation for 6-(5-diphenylphosphorylbenzo[a]carbazol-11-yl)benzimidazolo[1,2-c]quinazoline?

The canonical SMILES for 6-(5-diphenylphosphorylbenzo[a]carbazol-11-yl)benzimidazolo[1,2-c]quinazoline is O=P(c1ccccc1)(c1ccccc1)c1cc2c3ccccc3n(-c3nc4ccccc4c4nc5ccccc5n34)c2c2ccccc12.

What is the InChIKey of 6-(5-diphenylphosphorylbenzo[a]carbazol-11-yl)benzimidazolo[1,2-c]quinazoline?

The InChIKey is MZQVCUJSVRATKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N4OP/c47-48(28-15-3-1-4-16-28,29-17-5-2-6-18-29)39-27-34-30-19-10-13-25-37(30)45(40(34)32-21-8-7-20-31(32)39)42-44-35-23-11-9-22-33(35)41-43-36-24-12-14-26-38(36)46(41)42/h1-27H.

What are the key properties of 6-(5-diphenylphosphorylbenzo[a]carbazol-11-yl)benzimidazolo[1,2-c]quinazoline?

6-(5-diphenylphosphorylbenzo[a]carbazol-11-yl)benzimidazolo[1,2-c]quinazoline has a molecular weight of 634.68 g/mol, XLogP of 8.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-diphenylphosphorylbenzo[a]carbazol-11-yl)benzimidazolo[1,2-c]quinazoline is sourced from PubChem (CID 134509238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134509238 — identifiers, structure, computed properties (public domain)

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