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

C54H31N7 — CID 155447205

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

2-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile (PubChem CID 155447205) has the molecular formula C54H31N7 and a molecular weight of 777.89 g/mol. Its IUPAC name is 2-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
• PubChem CID: 155447205
• Molecular Formula: C54H31N7
• Molecular Weight: 777.89 g/mol
• Exact Mass: 777.26
• IUPAC Name: 2-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c1
• InChI: InChI=1S/C54H31N7/c55-32-35-13-11-20-39(27-35)46-30-43(54-59-52(37-15-3-1-4-16-37)58-53(60-54)38-17-5-2-6-18-38)31-47(40-21-12-14-36(28-40)33-56)51(46)61-49-24-10-9-23-45(49)48-29-41(25-26-50(48)61)44-22-8-7-19-42(44)34-57/h1-31H
• InChIKey: POUGSSDXHAXAQY-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 2-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile?

The IUPAC name of 2-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile (CID 155447205) is 2-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 2-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile is N#Cc1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c1.

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

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

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

2-[9-[2,6-bis(3-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 2-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 155447205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).