1,3-bis(3,5-diphenylphenyl)-2-(2-phenylpyrimidin-5-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide

C52H37N4OP — CID 58399820

About 1,3-bis(3,5-diphenylphenyl)-2-(2-phenylpyrimidin-5-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide

1,3-bis(3,5-diphenylphenyl)-2-(2-phenylpyrimidin-5-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide (PubChem CID 58399820) has the molecular formula C52H37N4OP and a molecular weight of 764.87 g/mol. Its IUPAC name is 1,3-bis(3,5-diphenylphenyl)-2-(2-phenylpyrimidin-5-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide.

Molecular Properties

• Compound Name: 1,3-bis(3,5-diphenylphenyl)-2-(2-phenylpyrimidin-5-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide
• PubChem CID: 58399820
• Molecular Formula: C52H37N4OP
• Molecular Weight: 764.87 g/mol
• Exact Mass: 764.27
• IUPAC Name: 1,3-bis(3,5-diphenylphenyl)-2-(2-phenylpyrimidin-5-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide
• SMILES: O=P1(c2cnc(-c3ccccc3)nc2)N(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2ccccc2N1c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C52H37N4OP/c57-58(49-36-53-52(54-37-49)42-26-14-5-15-27-42)55(47-32-43(38-18-6-1-7-19-38)30-44(33-47)39-20-8-2-9-21-39)50-28-16-17-29-51(50)56(58)48-34-45(40-22-10-3-11-23-40)31-46(35-48)41-24-12-4-13-25-41/h1-37H
• InChIKey: XRMUWJCBIKRKIG-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 49.33 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.87
LogP ≤ 5	13.62
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 1,3-bis(3,5-diphenylphenyl)-2-(2-phenylpyrimidin-5-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide?

The IUPAC name of 1,3-bis(3,5-diphenylphenyl)-2-(2-phenylpyrimidin-5-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide (CID 58399820) is 1,3-bis(3,5-diphenylphenyl)-2-(2-phenylpyrimidin-5-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide.

What is the SMILES notation for 1,3-bis(3,5-diphenylphenyl)-2-(2-phenylpyrimidin-5-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide?

The canonical SMILES for 1,3-bis(3,5-diphenylphenyl)-2-(2-phenylpyrimidin-5-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide is O=P1(c2cnc(-c3ccccc3)nc2)N(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2ccccc2N1c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 1,3-bis(3,5-diphenylphenyl)-2-(2-phenylpyrimidin-5-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide?

The InChIKey is XRMUWJCBIKRKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N4OP/c57-58(49-36-53-52(54-37-49)42-26-14-5-15-27-42)55(47-32-43(38-18-6-1-7-19-38)30-44(33-47)39-20-8-2-9-21-39)50-28-16-17-29-51(50)56(58)48-34-45(40-22-10-3-11-23-40)31-46(35-48)41-24-12-4-13-25-41/h1-37H.

What are the key properties of 1,3-bis(3,5-diphenylphenyl)-2-(2-phenylpyrimidin-5-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide?

1,3-bis(3,5-diphenylphenyl)-2-(2-phenylpyrimidin-5-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide has a molecular weight of 764.87 g/mol, XLogP of 13.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(3,5-diphenylphenyl)-2-(2-phenylpyrimidin-5-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide is sourced from PubChem (CID 58399820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).