4-[3-(3-diphenylphosphorylphenyl)phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline

C49H32NO2P — CID 146893250

About 4-[3-(3-diphenylphosphorylphenyl)phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline

4-[3-(3-diphenylphosphorylphenyl)phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline (PubChem CID 146893250) has the molecular formula C49H32NO2P and a molecular weight of 697.77 g/mol. Its IUPAC name is 4-[3-(3-diphenylphosphorylphenyl)phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline.

Molecular Properties

• Compound Name: 4-[3-(3-diphenylphosphorylphenyl)phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline
• PubChem CID: 146893250
• Molecular Formula: C49H32NO2P
• Molecular Weight: 697.77 g/mol
• Exact Mass: 697.22
• IUPAC Name: 4-[3-(3-diphenylphosphorylphenyl)phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cccc(-c3cccc4c3nc(-c3cccc5ccccc35)c3oc5ccccc5c34)c2)c1
• InChI: InChI=1S/C49H32NO2P/c51-53(37-20-3-1-4-21-37,38-22-5-2-6-23-38)39-24-12-18-35(32-39)34-17-11-19-36(31-34)41-27-14-29-44-46-43-26-9-10-30-45(43)52-49(46)48(50-47(41)44)42-28-13-16-33-15-7-8-25-40(33)42/h1-32H
• InChIKey: TVANKICYKSBMGR-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 43.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.77
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-diphenylphosphorylphenyl)phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline?

The IUPAC name of 4-[3-(3-diphenylphosphorylphenyl)phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline (CID 146893250) is 4-[3-(3-diphenylphosphorylphenyl)phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline.

What is the SMILES notation for 4-[3-(3-diphenylphosphorylphenyl)phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline?

The canonical SMILES for 4-[3-(3-diphenylphosphorylphenyl)phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline is O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cccc(-c3cccc4c3nc(-c3cccc5ccccc35)c3oc5ccccc5c34)c2)c1.

What is the InChIKey of 4-[3-(3-diphenylphosphorylphenyl)phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline?

The InChIKey is TVANKICYKSBMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32NO2P/c51-53(37-20-3-1-4-21-37,38-22-5-2-6-23-38)39-24-12-18-35(32-39)34-17-11-19-36(31-34)41-27-14-29-44-46-43-26-9-10-30-45(43)52-49(46)48(50-47(41)44)42-28-13-16-33-15-7-8-25-40(33)42/h1-32H.

What are the key properties of 4-[3-(3-diphenylphosphorylphenyl)phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline?

4-[3-(3-diphenylphosphorylphenyl)phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline has a molecular weight of 697.77 g/mol, XLogP of 11.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-diphenylphosphorylphenyl)phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline is sourced from PubChem (CID 146893250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).