5-methyl-2-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide

C₅₁H₃₅N₂OP — CID 176638727

About 5-methyl-2-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide

5-methyl-2-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide (PubChem CID 176638727) has the molecular formula C₅₁H₃₅N₂OP and a molecular weight of 722.83 g/mol. Its IUPAC name is 5-methyl-2-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide.

Molecular Properties

• Compound Name: 5-methyl-2-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide
• PubChem CID: 176638727
• Molecular Formula: C₅₁H₃₅N₂OP
• Molecular Weight: 722.83 g/mol
• Exact Mass: 722.25
• IUPAC Name: 5-methyl-2-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide
• SMILES: CP1(=O)c2ccccc2-c2cc(-c3ccc4ccccc4c3-c3ccc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccccc5)n4)cc3)ccc21
• InChI: InChI=1S/C51H35N2OP/c1-55(54)48-22-11-10-21-44(48)45-32-40(28-30-49(45)55)43-29-27-35-15-8-9-20-42(35)50(43)37-25-23-36(24-26-37)46-33-47(53-51(52-46)38-16-6-3-7-17-38)41-19-12-18-39(31-41)34-13-4-2-5-14-34/h2-33H,1H3
• InChIKey: YRSQXVDCGZAMTO-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 42.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.83
LogP ≤ 5	12.56
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 5-methyl-2-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide?

The IUPAC name of 5-methyl-2-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide (CID 176638727) is 5-methyl-2-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide.

What is the SMILES notation for 5-methyl-2-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide?

The canonical SMILES for 5-methyl-2-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide is CP1(=O)c2ccccc2-c2cc(-c3ccc4ccccc4c3-c3ccc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccccc5)n4)cc3)ccc21.

What is the InChIKey of 5-methyl-2-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide?

The InChIKey is YRSQXVDCGZAMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N2OP/c1-55(54)48-22-11-10-21-44(48)45-32-40(28-30-49(45)55)43-29-27-35-15-8-9-20-42(35)50(43)37-25-23-36(24-26-37)46-33-47(53-51(52-46)38-16-6-3-7-17-38)41-19-12-18-39(31-41)34-13-4-2-5-14-34/h2-33H,1H3.

What are the key properties of 5-methyl-2-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide?

5-methyl-2-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide has a molecular weight of 722.83 g/mol, XLogP of 12.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide is sourced from PubChem (CID 176638727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176638727 — identifiers, structure, computed properties (public domain)

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