3-[3-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile

C59H36N6 — CID 155446404

About 3-[3-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile

3-[3-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (PubChem CID 155446404) has the molecular formula C59H36N6 and a molecular weight of 828.98 g/mol. Its IUPAC name is 3-[3-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
• PubChem CID: 155446404
• Molecular Formula: C59H36N6
• Molecular Weight: 828.98 g/mol
• Exact Mass: 828.30
• IUPAC Name: 3-[3-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1
• InChI: InChI=1S/C59H36N6/c60-37-39-15-13-25-47(31-39)50-35-49(59-63-57(43-21-9-3-10-22-43)62-58(64-59)44-23-11-4-12-24-44)36-51(48-26-14-16-40(32-48)38-61)56(50)65-54-29-27-45(41-17-5-1-6-18-41)33-52(54)53-34-46(28-30-55(53)65)42-19-7-2-8-20-42/h1-36H
• InChIKey: IAFNIBNIAQWLND-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 91.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.98
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (CID 155446404) is 3-[3-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is N#Cc1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1.

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

The InChIKey is IAFNIBNIAQWLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N6/c60-37-39-15-13-25-47(31-39)50-35-49(59-63-57(43-21-9-3-10-22-43)62-58(64-59)44-23-11-4-12-24-44)36-51(48-26-14-16-40(32-48)38-61)56(50)65-54-29-27-45(41-17-5-1-6-18-41)33-52(54)53-34-46(28-30-55(53)65)42-19-7-2-8-20-42/h1-36H.

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

3-[3-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile has a molecular weight of 828.98 g/mol, XLogP of 14.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 155446404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).