3-(3-diphenylphosphorylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine

C52H35F2N2OP — CID 134595923

About 3-(3-diphenylphosphorylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine

3-(3-diphenylphosphorylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine (PubChem CID 134595923) has the molecular formula C52H35F2N2OP and a molecular weight of 772.84 g/mol. Its IUPAC name is 3-(3-diphenylphosphorylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine.

Molecular Properties

• Compound Name: 3-(3-diphenylphosphorylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
• PubChem CID: 134595923
• Molecular Formula: C52H35F2N2OP
• Molecular Weight: 772.84 g/mol
• Exact Mass: 772.25
• IUPAC Name: 3-(3-diphenylphosphorylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
• SMILES: Cc1c2c(-c3ccc(F)cc3)nc3cc(-c4cccc(P(=O)(c5ccccc5)c5ccccc5)c4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12
• InChI: InChI=1S/C52H35F2N2OP/c1-32-47-43-18-9-10-19-45(43)55-51(34-20-25-38(53)26-21-34)49(47)33(2)48-44-29-24-37(31-46(44)56-52(50(32)48)35-22-27-39(54)28-23-35)36-12-11-17-42(30-36)58(57,40-13-5-3-6-14-40)41-15-7-4-8-16-41/h3-31H,1-2H3
• InChIKey: URINBCOCKGEUNG-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 42.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.84
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-diphenylphosphorylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?

The IUPAC name of 3-(3-diphenylphosphorylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine (CID 134595923) is 3-(3-diphenylphosphorylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine.

What is the SMILES notation for 3-(3-diphenylphosphorylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?

The canonical SMILES for 3-(3-diphenylphosphorylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine is Cc1c2c(-c3ccc(F)cc3)nc3cc(-c4cccc(P(=O)(c5ccccc5)c5ccccc5)c4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12.

What is the InChIKey of 3-(3-diphenylphosphorylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?

The InChIKey is URINBCOCKGEUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35F2N2OP/c1-32-47-43-18-9-10-19-45(43)55-51(34-20-25-38(53)26-21-34)49(47)33(2)48-44-29-24-37(31-46(44)56-52(50(32)48)35-22-27-39(54)28-23-35)36-12-11-17-42(30-36)58(57,40-13-5-3-6-14-40)41-15-7-4-8-16-41/h3-31H,1-2H3.

What are the key properties of 3-(3-diphenylphosphorylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?

3-(3-diphenylphosphorylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine has a molecular weight of 772.84 g/mol, XLogP of 12.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-diphenylphosphorylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine is sourced from PubChem (CID 134595923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).