6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine

C₄₇H₃₂NOP — CID 122665421

About 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine

6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine (PubChem CID 122665421) has the molecular formula C₄₇H₃₂NOP and a molecular weight of 657.75 g/mol. Its IUPAC name is 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine
• PubChem CID: 122665421
• Molecular Formula: C₄₇H₃₂NOP
• Molecular Weight: 657.75 g/mol
• Exact Mass: 657.22
• IUPAC Name: 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4nc5ccccc5c5c4ccc4ccccc45)cc3)cc2)cc1
• InChI: InChI=1S/C47H32NOP/c49-50(39-12-3-1-4-13-39,40-14-5-2-6-15-40)41-30-27-36(28-31-41)34-21-19-33(20-22-34)35-23-25-38(26-24-35)47-44-32-29-37-11-7-8-16-42(37)46(44)43-17-9-10-18-45(43)48-47/h1-32H
• InChIKey: DWMDUHOUYSFIGM-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 29.96 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.75
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine?

The IUPAC name of 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine (CID 122665421) is 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine.

What is the SMILES notation for 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine?

The canonical SMILES for 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4nc5ccccc5c5c4ccc4ccccc45)cc3)cc2)cc1.

What is the InChIKey of 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine?

The InChIKey is DWMDUHOUYSFIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32NOP/c49-50(39-12-3-1-4-13-39,40-14-5-2-6-15-40)41-30-27-36(28-31-41)34-21-19-33(20-22-34)35-23-25-38(26-24-35)47-44-32-29-37-11-7-8-16-42(37)46(44)43-17-9-10-18-45(43)48-47/h1-32H.

What are the key properties of 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine?

6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine has a molecular weight of 657.75 g/mol, XLogP of 11.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122665421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122665421 — identifiers, structure, computed properties (public domain)

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