3-[3-diphenylphosphoryl-5-[3-(4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)phenyl]phenyl]benzonitrile

C46H32N4OP+ — CID 145334199

About 3-[3-diphenylphosphoryl-5-[3-(4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)phenyl]phenyl]benzonitrile

3-[3-diphenylphosphoryl-5-[3-(4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)phenyl]phenyl]benzonitrile (PubChem CID 145334199) has the molecular formula C46H32N4OP+ and a molecular weight of 687.76 g/mol. Its IUPAC name is 3-[3-diphenylphosphoryl-5-[3-(4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-diphenylphosphoryl-5-[3-(4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)phenyl]phenyl]benzonitrile
• PubChem CID: 145334199
• Molecular Formula: C46H32N4OP+
• Molecular Weight: 687.76 g/mol
• Exact Mass: 687.23
• IUPAC Name: 3-[3-diphenylphosphoryl-5-[3-(4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)phenyl]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)[nH+]4)c3)cc(P(=O)(c3ccccc3)c3ccccc3)c2)c1
• InChI: InChI=1S/C46H31N4OP/c47-32-33-15-13-20-36(27-33)39-29-40(31-43(30-39)52(51,41-23-9-3-10-24-41)42-25-11-4-12-26-42)37-21-14-22-38(28-37)46-49-44(34-16-5-1-6-17-34)48-45(50-46)35-18-7-2-8-19-35/h1-31H/p+1
• InChIKey: BIZVHDCZGUVLIC-UHFFFAOYSA-O
• XLogP: 9.14
• TPSA: 80.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.76
LogP ≤ 5	9.14
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 3-[3-diphenylphosphoryl-5-[3-(4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)phenyl]phenyl]benzonitrile?

The IUPAC name of 3-[3-diphenylphosphoryl-5-[3-(4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)phenyl]phenyl]benzonitrile (CID 145334199) is 3-[3-diphenylphosphoryl-5-[3-(4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)phenyl]phenyl]benzonitrile.

What is the SMILES notation for 3-[3-diphenylphosphoryl-5-[3-(4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)phenyl]phenyl]benzonitrile?

The canonical SMILES for 3-[3-diphenylphosphoryl-5-[3-(4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)phenyl]phenyl]benzonitrile is N#Cc1cccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)[nH+]4)c3)cc(P(=O)(c3ccccc3)c3ccccc3)c2)c1.

What is the InChIKey of 3-[3-diphenylphosphoryl-5-[3-(4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)phenyl]phenyl]benzonitrile?

The InChIKey is BIZVHDCZGUVLIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H31N4OP/c47-32-33-15-13-20-36(27-33)39-29-40(31-43(30-39)52(51,41-23-9-3-10-24-41)42-25-11-4-12-26-42)37-21-14-22-38(28-37)46-49-44(34-16-5-1-6-17-34)48-45(50-46)35-18-7-2-8-19-35/h1-31H/p+1.

What are the key properties of 3-[3-diphenylphosphoryl-5-[3-(4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)phenyl]phenyl]benzonitrile?

3-[3-diphenylphosphoryl-5-[3-(4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)phenyl]phenyl]benzonitrile has a molecular weight of 687.76 g/mol, XLogP of 9.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-diphenylphosphoryl-5-[3-(4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 145334199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).