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

C54H31N7 — CID 155446457

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

3-[3-(3-cyanophenyl)-2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (PubChem CID 155446457) has the molecular formula C54H31N7 and a molecular weight of 777.89 g/mol. Its IUPAC name is 3-[3-(3-cyanophenyl)-2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(3-cyanophenyl)-2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
• PubChem CID: 155446457
• Molecular Formula: C54H31N7
• Molecular Weight: 777.89 g/mol
• Exact Mass: 777.26
• IUPAC Name: 3-[3-(3-cyanophenyl)-2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(C#N)c2)cc1
• InChI: InChI=1S/C54H31N7/c55-32-35-21-23-38(24-22-35)41-25-26-50-48(29-41)45-19-7-8-20-49(45)61(50)51-46(42-17-9-11-36(27-42)33-56)30-44(31-47(51)43-18-10-12-37(28-43)34-57)54-59-52(39-13-3-1-4-14-39)58-53(60-54)40-15-5-2-6-16-40/h1-31H
• InChIKey: MGCUYHRIDHZYPW-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-[3-(3-cyanophenyl)-2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?

The IUPAC name of 3-[3-(3-cyanophenyl)-2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (CID 155446457) is 3-[3-(3-cyanophenyl)-2-[3-(4-cyanophenyl)carbazol-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-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?

The canonical SMILES for 3-[3-(3-cyanophenyl)-2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(C#N)c2)cc1.

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

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

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

3-[3-(3-cyanophenyl)-2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]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-[3-(3-cyanophenyl)-2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 155446457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).