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

C54H31N7 — CID 155447249

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

3-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile (PubChem CID 155447249) has the molecular formula C54H31N7 and a molecular weight of 777.89 g/mol. Its IUPAC name is 3-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
• PubChem CID: 155447249
• Molecular Formula: C54H31N7
• Molecular Weight: 777.89 g/mol
• Exact Mass: 777.26
• IUPAC Name: 3-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3cc(-c4cccc(C#N)c4)ccc32)cc1
• InChI: InChI=1S/C54H31N7/c55-32-35-18-22-38(23-19-35)46-30-44(54-59-52(40-11-3-1-4-12-40)58-53(60-54)41-13-5-2-6-14-41)31-47(39-24-20-36(33-56)21-25-39)51(46)61-49-17-8-7-16-45(49)48-29-43(26-27-50(48)61)42-15-9-10-37(28-42)34-57/h1-31H
• InChIKey: HSCGYSVDVVKPBD-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 114.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.89
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile (CID 155447249) is 3-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 3-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3cc(-c4cccc(C#N)c4)ccc32)cc1.

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

The InChIKey is HSCGYSVDVVKPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N7/c55-32-35-18-22-38(23-19-35)46-30-44(54-59-52(40-11-3-1-4-12-40)58-53(60-54)41-13-5-2-6-14-41)31-47(39-24-20-36(33-56)21-25-39)51(46)61-49-17-8-7-16-45(49)48-29-43(26-27-50(48)61)42-15-9-10-37(28-42)34-57/h1-31H.

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

3-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile has a molecular weight of 777.89 g/mol, XLogP of 12.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 155447249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).