6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(9-phenylcarbazol-3-yl)-6-sulfanylidenebenzo[c][2,1]benzazaphosphinine

C51H34N5PS — CID 162698901

About 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(9-phenylcarbazol-3-yl)-6-sulfanylidenebenzo[c][2,1]benzazaphosphinine

6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(9-phenylcarbazol-3-yl)-6-sulfanylidenebenzo[c][2,1]benzazaphosphinine (PubChem CID 162698901) has the molecular formula C51H34N5PS and a molecular weight of 779.91 g/mol. Its IUPAC name is 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(9-phenylcarbazol-3-yl)-6-sulfanylidenebenzo[c][2,1]benzazaphosphinine.

Molecular Properties

• Compound Name: 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(9-phenylcarbazol-3-yl)-6-sulfanylidenebenzo[c][2,1]benzazaphosphinine
• PubChem CID: 162698901
• Molecular Formula: C51H34N5PS
• Molecular Weight: 779.91 g/mol
• Exact Mass: 779.23
• IUPAC Name: 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(9-phenylcarbazol-3-yl)-6-sulfanylidenebenzo[c][2,1]benzazaphosphinine
• SMILES: S=P1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2N1c1ccccc1
• InChI: InChI=1S/C51H34N5PS/c58-57(51-53-49(35-17-5-1-6-18-35)52-50(54-51)36-19-7-2-8-20-36)48-28-16-14-26-42(48)44-34-38(30-32-47(44)56(57)40-23-11-4-12-24-40)37-29-31-46-43(33-37)41-25-13-15-27-45(41)55(46)39-21-9-3-10-22-39/h1-34H
• InChIKey: FTHWWDBSSPJITD-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.91
LogP ≤ 5	12.13
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 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(9-phenylcarbazol-3-yl)-6-sulfanylidenebenzo[c][2,1]benzazaphosphinine?

The IUPAC name of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(9-phenylcarbazol-3-yl)-6-sulfanylidenebenzo[c][2,1]benzazaphosphinine (CID 162698901) is 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(9-phenylcarbazol-3-yl)-6-sulfanylidenebenzo[c][2,1]benzazaphosphinine.

What is the SMILES notation for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(9-phenylcarbazol-3-yl)-6-sulfanylidenebenzo[c][2,1]benzazaphosphinine?

The canonical SMILES for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(9-phenylcarbazol-3-yl)-6-sulfanylidenebenzo[c][2,1]benzazaphosphinine is S=P1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2N1c1ccccc1.

What is the InChIKey of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(9-phenylcarbazol-3-yl)-6-sulfanylidenebenzo[c][2,1]benzazaphosphinine?

The InChIKey is FTHWWDBSSPJITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N5PS/c58-57(51-53-49(35-17-5-1-6-18-35)52-50(54-51)36-19-7-2-8-20-36)48-28-16-14-26-42(48)44-34-38(30-32-47(44)56(57)40-23-11-4-12-24-40)37-29-31-46-43(33-37)41-25-13-15-27-45(41)55(46)39-21-9-3-10-22-39/h1-34H.

What are the key properties of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(9-phenylcarbazol-3-yl)-6-sulfanylidenebenzo[c][2,1]benzazaphosphinine?

6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(9-phenylcarbazol-3-yl)-6-sulfanylidenebenzo[c][2,1]benzazaphosphinine has a molecular weight of 779.91 g/mol, XLogP of 12.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(9-phenylcarbazol-3-yl)-6-sulfanylidenebenzo[c][2,1]benzazaphosphinine is sourced from PubChem (CID 162698901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).