6-(4-diphenylphosphorylcyclohexa-1,5-dien-1-yl)-2-naphthalen-1-ylbenzimidazolo[1,2-c]quinazoline

C42H30N3OP — CID 154932275

About 6-(4-diphenylphosphorylcyclohexa-1,5-dien-1-yl)-2-naphthalen-1-ylbenzimidazolo[1,2-c]quinazoline

6-(4-diphenylphosphorylcyclohexa-1,5-dien-1-yl)-2-naphthalen-1-ylbenzimidazolo[1,2-c]quinazoline (PubChem CID 154932275) has the molecular formula C42H30N3OP and a molecular weight of 623.70 g/mol. Its IUPAC name is 6-(4-diphenylphosphorylcyclohexa-1,5-dien-1-yl)-2-naphthalen-1-ylbenzimidazolo[1,2-c]quinazoline.

Molecular Properties

• Compound Name: 6-(4-diphenylphosphorylcyclohexa-1,5-dien-1-yl)-2-naphthalen-1-ylbenzimidazolo[1,2-c]quinazoline
• PubChem CID: 154932275
• Molecular Formula: C42H30N3OP
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.21
• IUPAC Name: 6-(4-diphenylphosphorylcyclohexa-1,5-dien-1-yl)-2-naphthalen-1-ylbenzimidazolo[1,2-c]quinazoline
• SMILES: O=P(c1ccccc1)(c1ccccc1)C1C=CC(c2nc3ccc(-c4cccc5ccccc45)cc3c3nc4ccccc4n23)=CC1
• InChI: InChI=1S/C42H30N3OP/c46-47(32-14-3-1-4-15-32,33-16-5-2-6-17-33)34-25-22-30(23-26-34)41-43-38-27-24-31(36-19-11-13-29-12-7-8-18-35(29)36)28-37(38)42-44-39-20-9-10-21-40(39)45(41)42/h1-25,27-28,34H,26H2
• InChIKey: BHHBUHNUIKUSNN-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 47.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-diphenylphosphorylcyclohexa-1,5-dien-1-yl)-2-naphthalen-1-ylbenzimidazolo[1,2-c]quinazoline?

The IUPAC name of 6-(4-diphenylphosphorylcyclohexa-1,5-dien-1-yl)-2-naphthalen-1-ylbenzimidazolo[1,2-c]quinazoline (CID 154932275) is 6-(4-diphenylphosphorylcyclohexa-1,5-dien-1-yl)-2-naphthalen-1-ylbenzimidazolo[1,2-c]quinazoline.

What is the SMILES notation for 6-(4-diphenylphosphorylcyclohexa-1,5-dien-1-yl)-2-naphthalen-1-ylbenzimidazolo[1,2-c]quinazoline?

The canonical SMILES for 6-(4-diphenylphosphorylcyclohexa-1,5-dien-1-yl)-2-naphthalen-1-ylbenzimidazolo[1,2-c]quinazoline is O=P(c1ccccc1)(c1ccccc1)C1C=CC(c2nc3ccc(-c4cccc5ccccc45)cc3c3nc4ccccc4n23)=CC1.

What is the InChIKey of 6-(4-diphenylphosphorylcyclohexa-1,5-dien-1-yl)-2-naphthalen-1-ylbenzimidazolo[1,2-c]quinazoline?

The InChIKey is BHHBUHNUIKUSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N3OP/c46-47(32-14-3-1-4-15-32,33-16-5-2-6-17-33)34-25-22-30(23-26-34)41-43-38-27-24-31(36-19-11-13-29-12-7-8-18-35(29)36)28-37(38)42-44-39-20-9-10-21-40(39)45(41)42/h1-25,27-28,34H,26H2.

What are the key properties of 6-(4-diphenylphosphorylcyclohexa-1,5-dien-1-yl)-2-naphthalen-1-ylbenzimidazolo[1,2-c]quinazoline?

6-(4-diphenylphosphorylcyclohexa-1,5-dien-1-yl)-2-naphthalen-1-ylbenzimidazolo[1,2-c]quinazoline has a molecular weight of 623.70 g/mol, XLogP of 9.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-diphenylphosphorylcyclohexa-1,5-dien-1-yl)-2-naphthalen-1-ylbenzimidazolo[1,2-c]quinazoline is sourced from PubChem (CID 154932275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).