4-[3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile

C57H41N5 — CID 167055257

About 4-[3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile

4-[3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile (PubChem CID 167055257) has the molecular formula C57H41N5 and a molecular weight of 795.99 g/mol. Its IUPAC name is 4-[3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
• PubChem CID: 167055257
• Molecular Formula: C57H41N5
• Molecular Weight: 795.99 g/mol
• Exact Mass: 795.34
• IUPAC Name: 4-[3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
• SMILES: Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(C3=CC=C(C#N)C(C)C3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(C#N)cc2)c(C)c1
• InChI: InChI=1S/C57H41N5/c1-36-18-26-47(38(3)28-36)44-25-27-55-51(30-44)48-16-10-11-17-54(48)62(55)56-49(40-21-19-39(34-58)20-22-40)31-46(32-50(56)43-23-24-45(35-59)37(2)29-43)53-33-52(41-12-6-4-7-13-41)60-57(61-53)42-14-8-5-9-15-42/h4-28,30-33,37H,29H2,1-3H3
• InChIKey: WQYZOLAHWLZIOJ-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 78.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.99
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?

The IUPAC name of 4-[3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile (CID 167055257) is 4-[3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile.

What is the SMILES notation for 4-[3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?

The canonical SMILES for 4-[3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile is Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(C3=CC=C(C#N)C(C)C3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(C#N)cc2)c(C)c1.

What is the InChIKey of 4-[3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?

The InChIKey is WQYZOLAHWLZIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N5/c1-36-18-26-47(38(3)28-36)44-25-27-55-51(30-44)48-16-10-11-17-54(48)62(55)56-49(40-21-19-39(34-58)20-22-40)31-46(32-50(56)43-23-24-45(35-59)37(2)29-43)53-33-52(41-12-6-4-7-13-41)60-57(61-53)42-14-8-5-9-15-42/h4-28,30-33,37H,29H2,1-3H3.

What are the key properties of 4-[3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?

4-[3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile has a molecular weight of 795.99 g/mol, XLogP of 14.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)-2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile is sourced from PubChem (CID 167055257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).