1,3,4,5-tetraphenyl-2-(4-phenylphenyl)-1,3,2λ5-diazaphosphole 2-oxide

C38H29N2OP — CID 58400030

About 1,3,4,5-tetraphenyl-2-(4-phenylphenyl)-1,3,2λ5-diazaphosphole 2-oxide

1,3,4,5-tetraphenyl-2-(4-phenylphenyl)-1,3,2λ5-diazaphosphole 2-oxide (PubChem CID 58400030) has the molecular formula C38H29N2OP and a molecular weight of 560.64 g/mol. Its IUPAC name is 1,3,4,5-tetraphenyl-2-(4-phenylphenyl)-1,3,2λ5-diazaphosphole 2-oxide.

Molecular Properties

• Compound Name: 1,3,4,5-tetraphenyl-2-(4-phenylphenyl)-1,3,2λ5-diazaphosphole 2-oxide
• PubChem CID: 58400030
• Molecular Formula: C38H29N2OP
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.20
• IUPAC Name: 1,3,4,5-tetraphenyl-2-(4-phenylphenyl)-1,3,2λ5-diazaphosphole 2-oxide
• SMILES: O=P1(c2ccc(-c3ccccc3)cc2)N(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)N1c1ccccc1
• InChI: InChI=1S/C38H29N2OP/c41-42(36-28-26-31(27-29-36)30-16-6-1-7-17-30)39(34-22-12-4-13-23-34)37(32-18-8-2-9-19-32)38(33-20-10-3-11-21-33)40(42)35-24-14-5-15-25-35/h1-29H
• InChIKey: SZZGQJAOAHOOIC-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 23.55 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5-tetraphenyl-2-(4-phenylphenyl)-1,3,2λ5-diazaphosphole 2-oxide?

The IUPAC name of 1,3,4,5-tetraphenyl-2-(4-phenylphenyl)-1,3,2λ5-diazaphosphole 2-oxide (CID 58400030) is 1,3,4,5-tetraphenyl-2-(4-phenylphenyl)-1,3,2λ5-diazaphosphole 2-oxide.

What is the SMILES notation for 1,3,4,5-tetraphenyl-2-(4-phenylphenyl)-1,3,2λ5-diazaphosphole 2-oxide?

The canonical SMILES for 1,3,4,5-tetraphenyl-2-(4-phenylphenyl)-1,3,2λ5-diazaphosphole 2-oxide is O=P1(c2ccc(-c3ccccc3)cc2)N(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)N1c1ccccc1.

What is the InChIKey of 1,3,4,5-tetraphenyl-2-(4-phenylphenyl)-1,3,2λ5-diazaphosphole 2-oxide?

The InChIKey is SZZGQJAOAHOOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N2OP/c41-42(36-28-26-31(27-29-36)30-16-6-1-7-17-30)39(34-22-12-4-13-23-34)37(32-18-8-2-9-19-32)38(33-20-10-3-11-21-33)40(42)35-24-14-5-15-25-35/h1-29H.

What are the key properties of 1,3,4,5-tetraphenyl-2-(4-phenylphenyl)-1,3,2λ5-diazaphosphole 2-oxide?

1,3,4,5-tetraphenyl-2-(4-phenylphenyl)-1,3,2λ5-diazaphosphole 2-oxide has a molecular weight of 560.64 g/mol, XLogP of 9.72, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,5-tetraphenyl-2-(4-phenylphenyl)-1,3,2λ5-diazaphosphole 2-oxide is sourced from PubChem (CID 58400030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).