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

C49H30N3OP — CID 134470943

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

2-[6-(2-diphenylphosphorylquinolin-6-yl)pyren-1-yl]-1,10-phenanthroline (PubChem CID 134470943) has the molecular formula C49H30N3OP and a molecular weight of 707.77 g/mol. Its IUPAC name is 2-[6-(2-diphenylphosphorylquinolin-6-yl)pyren-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[6-(2-diphenylphosphorylquinolin-6-yl)pyren-1-yl]-1,10-phenanthroline
• PubChem CID: 134470943
• Molecular Formula: C49H30N3OP
• Molecular Weight: 707.77 g/mol
• Exact Mass: 707.21
• IUPAC Name: 2-[6-(2-diphenylphosphorylquinolin-6-yl)pyren-1-yl]-1,10-phenanthroline
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3ccc4ccc5c(-c6ccc7ccc8cccnc8c7n6)ccc6ccc3c4c65)ccc2n1
• InChI: InChI=1S/C49H30N3OP/c53-54(37-9-3-1-4-10-37,38-11-5-2-6-12-38)45-28-21-36-30-35(20-26-43(36)51-45)39-22-15-31-18-25-42-40(23-16-32-17-24-41(39)46(31)47(32)42)44-27-19-34-14-13-33-8-7-29-50-48(33)49(34)52-44/h1-30H
• InChIKey: WUNGRYRXZQUENP-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.77
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(2-diphenylphosphorylquinolin-6-yl)pyren-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[6-(2-diphenylphosphorylquinolin-6-yl)pyren-1-yl]-1,10-phenanthroline (CID 134470943) is 2-[6-(2-diphenylphosphorylquinolin-6-yl)pyren-1-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[6-(2-diphenylphosphorylquinolin-6-yl)pyren-1-yl]-1,10-phenanthroline is O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3ccc4ccc5c(-c6ccc7ccc8cccnc8c7n6)ccc6ccc3c4c65)ccc2n1.

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

The InChIKey is WUNGRYRXZQUENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N3OP/c53-54(37-9-3-1-4-10-37,38-11-5-2-6-12-38)45-28-21-36-30-35(20-26-43(36)51-45)39-22-15-31-18-25-42-40(23-16-32-17-24-41(39)46(31)47(32)42)44-27-19-34-14-13-33-8-7-29-50-48(33)49(34)52-44/h1-30H.

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

2-[6-(2-diphenylphosphorylquinolin-6-yl)pyren-1-yl]-1,10-phenanthroline has a molecular weight of 707.77 g/mol, XLogP of 11.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2-diphenylphosphorylquinolin-6-yl)pyren-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 134470943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).