2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylbenzo[b][1,4]benzothiaphosphinine 10-oxide

C39H26N3OPS — CID 153291853

About 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylbenzo[b][1,4]benzothiaphosphinine 10-oxide

2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylbenzo[b][1,4]benzothiaphosphinine 10-oxide (PubChem CID 153291853) has the molecular formula C39H26N3OPS and a molecular weight of 615.70 g/mol. Its IUPAC name is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylbenzo[b][1,4]benzothiaphosphinine 10-oxide.

Molecular Properties

• Compound Name: 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylbenzo[b][1,4]benzothiaphosphinine 10-oxide
• PubChem CID: 153291853
• Molecular Formula: C39H26N3OPS
• Molecular Weight: 615.70 g/mol
• Exact Mass: 615.15
• IUPAC Name: 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylbenzo[b][1,4]benzothiaphosphinine 10-oxide
• SMILES: O=P1(c2ccccc2)c2ccccc2Sc2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc21
• InChI: InChI=1S/C39H26N3OPS/c43-44(32-16-8-3-9-17-32)33-18-10-11-19-35(33)45-36-25-24-31(26-34(36)44)27-20-22-30(23-21-27)39-41-37(28-12-4-1-5-13-28)40-38(42-39)29-14-6-2-7-15-29/h1-26H
• InChIKey: NTSWRQAQVPNPCC-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 55.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.70
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylbenzo[b][1,4]benzothiaphosphinine 10-oxide?

The IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylbenzo[b][1,4]benzothiaphosphinine 10-oxide (CID 153291853) is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylbenzo[b][1,4]benzothiaphosphinine 10-oxide.

What is the SMILES notation for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylbenzo[b][1,4]benzothiaphosphinine 10-oxide?

The canonical SMILES for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylbenzo[b][1,4]benzothiaphosphinine 10-oxide is O=P1(c2ccccc2)c2ccccc2Sc2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc21.

What is the InChIKey of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylbenzo[b][1,4]benzothiaphosphinine 10-oxide?

The InChIKey is NTSWRQAQVPNPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N3OPS/c43-44(32-16-8-3-9-17-32)33-18-10-11-19-35(33)45-36-25-24-31(26-34(36)44)27-20-22-30(23-21-27)39-41-37(28-12-4-1-5-13-28)40-38(42-39)29-14-6-2-7-15-29/h1-26H.

What are the key properties of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylbenzo[b][1,4]benzothiaphosphinine 10-oxide?

2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylbenzo[b][1,4]benzothiaphosphinine 10-oxide has a molecular weight of 615.70 g/mol, XLogP of 8.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylbenzo[b][1,4]benzothiaphosphinine 10-oxide is sourced from PubChem (CID 153291853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).