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

C55H36N6 — CID 155447179

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

2-[3-(2-cyanophenyl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (PubChem CID 155447179) has the molecular formula C55H36N6 and a molecular weight of 780.94 g/mol. Its IUPAC name is 2-[3-(2-cyanophenyl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-(2-cyanophenyl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
• PubChem CID: 155447179
• Molecular Formula: C55H36N6
• Molecular Weight: 780.94 g/mol
• Exact Mass: 780.30
• IUPAC Name: 2-[3-(2-cyanophenyl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
• SMILES: Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccccc3C#N)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccccc2C#N)c(C)c1
• InChI: InChI=1S/C55H36N6/c1-35-25-27-43(36(2)29-35)39-26-28-51-47(30-39)46-23-13-14-24-50(46)61(51)52-48(44-21-11-9-19-40(44)33-56)31-42(32-49(52)45-22-12-10-20-41(45)34-57)55-59-53(37-15-5-3-6-16-37)58-54(60-55)38-17-7-4-8-18-38/h3-32H,1-2H3
• InChIKey: BVFMHQLUVKTIAG-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 91.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.94
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-(2-cyanophenyl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (CID 155447179) is 2-[3-(2-cyanophenyl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

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

The canonical SMILES for 2-[3-(2-cyanophenyl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccccc3C#N)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccccc2C#N)c(C)c1.

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

The InChIKey is BVFMHQLUVKTIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N6/c1-35-25-27-43(36(2)29-35)39-26-28-51-47(30-39)46-23-13-14-24-50(46)61(51)52-48(44-21-11-9-19-40(44)33-56)31-42(32-49(52)45-22-12-10-20-41(45)34-57)55-59-53(37-15-5-3-6-16-37)58-54(60-55)38-17-7-4-8-18-38/h3-32H,1-2H3.

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

2-[3-(2-cyanophenyl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile has a molecular weight of 780.94 g/mol, XLogP of 13.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-cyanophenyl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 155447179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).