1,3-bis(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide

C57H40N5OP — CID 58399883

About 1,3-bis(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide

1,3-bis(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide (PubChem CID 58399883) has the molecular formula C57H40N5OP and a molecular weight of 841.96 g/mol. Its IUPAC name is 1,3-bis(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide.

Molecular Properties

• Compound Name: 1,3-bis(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide
• PubChem CID: 58399883
• Molecular Formula: C57H40N5OP
• Molecular Weight: 841.96 g/mol
• Exact Mass: 841.30
• IUPAC Name: 1,3-bis(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide
• SMILES: O=P1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)N(c2ccc(-c3ccccc3)c(-c3ccccc3)c2)c2ccccc2N1c1ccc(-c2ccccc2)c(-c2ccccc2)c1
• InChI: InChI=1S/C57H40N5OP/c63-64(57-59-55(45-29-15-5-16-30-45)58-56(60-57)46-31-17-6-18-32-46)61(47-35-37-49(41-21-7-1-8-22-41)51(39-47)43-25-11-3-12-26-43)53-33-19-20-34-54(53)62(64)48-36-38-50(42-23-9-2-10-24-42)52(40-48)44-27-13-4-14-28-44/h1-40H
• InChIKey: HVBPXFWMKXZYPE-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 62.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.96
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide?

The IUPAC name of 1,3-bis(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide (CID 58399883) is 1,3-bis(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide.

What is the SMILES notation for 1,3-bis(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide?

The canonical SMILES for 1,3-bis(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide is O=P1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)N(c2ccc(-c3ccccc3)c(-c3ccccc3)c2)c2ccccc2N1c1ccc(-c2ccccc2)c(-c2ccccc2)c1.

What is the InChIKey of 1,3-bis(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide?

The InChIKey is HVBPXFWMKXZYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N5OP/c63-64(57-59-55(45-29-15-5-16-30-45)58-56(60-57)46-31-17-6-18-32-46)61(47-35-37-49(41-21-7-1-8-22-41)51(39-47)43-25-11-3-12-26-43)53-33-19-20-34-54(53)62(64)48-36-38-50(42-23-9-2-10-24-42)52(40-48)44-27-13-4-14-28-44/h1-40H.

What are the key properties of 1,3-bis(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide?

1,3-bis(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide has a molecular weight of 841.96 g/mol, XLogP of 14.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide is sourced from PubChem (CID 58399883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).