2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline

C50H31N2OP — CID 134470914

About 2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline

2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline (PubChem CID 134470914) has the molecular formula C50H31N2OP and a molecular weight of 706.79 g/mol. Its IUPAC name is 2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline
• PubChem CID: 134470914
• Molecular Formula: C50H31N2OP
• Molecular Weight: 706.79 g/mol
• Exact Mass: 706.22
• IUPAC Name: 2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3ccc4ccc5c(-c6ccc7ccc8cccnc8c7n6)ccc6ccc3c4c65)ccc2c1
• InChI: InChI=1S/C50H31N2OP/c53-54(39-9-3-1-4-10-39,40-11-5-2-6-12-40)41-23-17-36-30-38(16-15-37(36)31-41)42-24-18-32-21-27-45-43(25-19-33-20-26-44(42)47(32)48(33)45)46-28-22-35-14-13-34-8-7-29-51-49(34)50(35)52-46/h1-31H
• InChIKey: OXDHBMHLOOHLJS-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 42.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.79
LogP ≤ 5	11.81
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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline (CID 134470914) is 2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline is O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3ccc4ccc5c(-c6ccc7ccc8cccnc8c7n6)ccc6ccc3c4c65)ccc2c1.

What is the InChIKey of 2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline?

The InChIKey is OXDHBMHLOOHLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N2OP/c53-54(39-9-3-1-4-10-39,40-11-5-2-6-12-40)41-23-17-36-30-38(16-15-37(36)31-41)42-24-18-32-21-27-45-43(25-19-33-20-26-44(42)47(32)48(33)45)46-28-22-35-14-13-34-8-7-29-51-49(34)50(35)52-46/h1-31H.

What are the key properties of 2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline?

2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline has a molecular weight of 706.79 g/mol, XLogP of 11.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 134470914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).