4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile

C54H34N6 — CID 155656722

About 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile

4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile (PubChem CID 155656722) has the molecular formula C54H34N6 and a molecular weight of 766.91 g/mol. Its IUPAC name is 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
• PubChem CID: 155656722
• Molecular Formula: C54H34N6
• Molecular Weight: 766.91 g/mol
• Exact Mass: 766.28
• IUPAC Name: 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3cc(-c4ccc(C)cc4)ccc32)cc1
• InChI: InChI=1S/C54H34N6/c1-35-17-21-37(22-18-35)42-27-30-50-48(31-42)45-15-9-10-16-49(45)60(50)51-46(38-23-19-36(34-55)20-24-38)32-43(33-47(51)39-25-28-44(56-2)29-26-39)54-58-52(40-11-5-3-6-12-40)57-53(59-54)41-13-7-4-8-14-41/h3-33H,1H3
• InChIKey: GOOLOINJNIPJDJ-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 71.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.91
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile?

The IUPAC name of 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile (CID 155656722) is 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3cc(-c4ccc(C)cc4)ccc32)cc1.

What is the InChIKey of 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile?

The InChIKey is GOOLOINJNIPJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N6/c1-35-17-21-37(22-18-35)42-27-30-50-48(31-42)45-15-9-10-16-49(45)60(50)51-46(38-23-19-36(34-55)20-24-38)32-43(33-47(51)39-25-28-44(56-2)29-26-39)54-58-52(40-11-5-3-6-12-40)57-53(59-54)41-13-7-4-8-14-41/h3-33H,1H3.

What are the key properties of 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile?

4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile has a molecular weight of 766.91 g/mol, XLogP of 13.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 155656722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).