2-[(1Z)-buta-1,3-dienyl]-9-[7-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-yl]-3-methyl-5-phenylimidazo[1,2-c]quinazoline

C64H46N3OP — CID 154932316

About 2-[(1Z)-buta-1,3-dienyl]-9-[7-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-yl]-3-methyl-5-phenylimidazo[1,2-c]quinazoline

2-[(1Z)-buta-1,3-dienyl]-9-[7-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-yl]-3-methyl-5-phenylimidazo[1,2-c]quinazoline (PubChem CID 154932316) has the molecular formula C64H46N3OP and a molecular weight of 904.07 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-9-[7-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-yl]-3-methyl-5-phenylimidazo[1,2-c]quinazoline.

Molecular Properties

• Compound Name: 2-[(1Z)-buta-1,3-dienyl]-9-[7-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-yl]-3-methyl-5-phenylimidazo[1,2-c]quinazoline
• PubChem CID: 154932316
• Molecular Formula: C64H46N3OP
• Molecular Weight: 904.07 g/mol
• Exact Mass: 903.34
• IUPAC Name: 2-[(1Z)-buta-1,3-dienyl]-9-[7-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-yl]-3-methyl-5-phenylimidazo[1,2-c]quinazoline
• SMILES: C=C/C=C\c1nc2c3cc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4cc(-c6ccc(P(=O)(c7ccccc7)c7ccccc7)cc6)ccc4-5)ccc3nc(-c3ccccc3)n2c1C
• InChI: InChI=1S/C64H46N3OP/c1-3-4-30-60-44(2)67-62(46-20-10-5-11-21-46)66-61-40-35-47(41-57(61)63(67)65-60)49-34-39-56-55-38-33-48(42-58(55)64(59(56)43-49,50-22-12-6-13-23-50)51-24-14-7-15-25-51)45-31-36-54(37-32-45)69(68,52-26-16-8-17-27-52)53-28-18-9-19-29-53/h3-43H,1H2,2H3/b30-4-
• InChIKey: BCFGPIUBZOBBIP-JBXBRNPSSA-N
• XLogP: 14.39
• TPSA: 47.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.07
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-9-[7-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-yl]-3-methyl-5-phenylimidazo[1,2-c]quinazoline?

The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-9-[7-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-yl]-3-methyl-5-phenylimidazo[1,2-c]quinazoline (CID 154932316) is 2-[(1Z)-buta-1,3-dienyl]-9-[7-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-yl]-3-methyl-5-phenylimidazo[1,2-c]quinazoline.

What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-9-[7-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-yl]-3-methyl-5-phenylimidazo[1,2-c]quinazoline?

The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-9-[7-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-yl]-3-methyl-5-phenylimidazo[1,2-c]quinazoline is C=C/C=C\c1nc2c3cc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4cc(-c6ccc(P(=O)(c7ccccc7)c7ccccc7)cc6)ccc4-5)ccc3nc(-c3ccccc3)n2c1C.

What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-9-[7-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-yl]-3-methyl-5-phenylimidazo[1,2-c]quinazoline?

The InChIKey is BCFGPIUBZOBBIP-JBXBRNPSSA-N. The full InChI is InChI=1S/C64H46N3OP/c1-3-4-30-60-44(2)67-62(46-20-10-5-11-21-46)66-61-40-35-47(41-57(61)63(67)65-60)49-34-39-56-55-38-33-48(42-58(55)64(59(56)43-49,50-22-12-6-13-23-50)51-24-14-7-15-25-51)45-31-36-54(37-32-45)69(68,52-26-16-8-17-27-52)53-28-18-9-19-29-53/h3-43H,1H2,2H3/b30-4-.

What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-9-[7-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-yl]-3-methyl-5-phenylimidazo[1,2-c]quinazoline?

2-[(1Z)-buta-1,3-dienyl]-9-[7-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-yl]-3-methyl-5-phenylimidazo[1,2-c]quinazoline has a molecular weight of 904.07 g/mol, XLogP of 14.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z)-buta-1,3-dienyl]-9-[7-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-yl]-3-methyl-5-phenylimidazo[1,2-c]quinazoline is sourced from PubChem (CID 154932316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).