1-[1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindol-5-ium 5-oxide

C50H32N2OP+ — CID 176638762

About 1-[1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindol-5-ium 5-oxide

1-[1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindol-5-ium 5-oxide (PubChem CID 176638762) has the molecular formula C50H32N2OP+ and a molecular weight of 707.79 g/mol. Its IUPAC name is 1-[1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindol-5-ium 5-oxide.

Molecular Properties

• Compound Name: 1-[1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindol-5-ium 5-oxide
• PubChem CID: 176638762
• Molecular Formula: C50H32N2OP+
• Molecular Weight: 707.79 g/mol
• Exact Mass: 707.22
• IUPAC Name: 1-[1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindol-5-ium 5-oxide
• SMILES: O=[P+]1c2ccccc2-c2c(-c3ccc4ccccc4c3-c3ccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc3)cccc21
• InChI: InChI=1S/C50H32N2OP/c53-54-46-20-10-9-18-43(46)49-41(19-11-21-47(49)54)42-31-30-35-14-7-8-17-40(35)48(42)38-28-26-37(27-29-38)45-32-44(51-50(52-45)39-15-5-2-6-16-39)36-24-22-34(23-25-36)33-12-3-1-4-13-33/h1-32H/q+1
• InChIKey: BHQPZFGTBFSIPA-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 42.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.79
LogP ≤ 5	12.39
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 1-[1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindol-5-ium 5-oxide?

The IUPAC name of 1-[1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindol-5-ium 5-oxide (CID 176638762) is 1-[1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindol-5-ium 5-oxide.

What is the SMILES notation for 1-[1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindol-5-ium 5-oxide?

The canonical SMILES for 1-[1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindol-5-ium 5-oxide is O=[P+]1c2ccccc2-c2c(-c3ccc4ccccc4c3-c3ccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc3)cccc21.

What is the InChIKey of 1-[1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindol-5-ium 5-oxide?

The InChIKey is BHQPZFGTBFSIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2OP/c53-54-46-20-10-9-18-43(46)49-41(19-11-21-47(49)54)42-31-30-35-14-7-8-17-40(35)48(42)38-28-26-37(27-29-38)45-32-44(51-50(52-45)39-15-5-2-6-16-39)36-24-22-34(23-25-36)33-12-3-1-4-13-33/h1-32H/q+1.

What are the key properties of 1-[1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindol-5-ium 5-oxide?

1-[1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindol-5-ium 5-oxide has a molecular weight of 707.79 g/mol, XLogP of 12.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindol-5-ium 5-oxide is sourced from PubChem (CID 176638762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).