4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile

C67H48N6 — CID 156511324

About 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile

4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile (PubChem CID 156511324) has the molecular formula C67H48N6 and a molecular weight of 937.16 g/mol. Its IUPAC name is 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
• PubChem CID: 156511324
• Molecular Formula: C67H48N6
• Molecular Weight: 937.16 g/mol
• Exact Mass: 936.39
• IUPAC Name: 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
• SMILES: Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)ccc2n3-c2c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(C#N)cc2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(C)c1
• InChI: InChI=1S/C67H48N6/c1-42-25-29-53(44(3)33-42)51-27-31-63-55(37-51)56-38-52(54-30-26-43(2)34-45(54)4)28-32-64(56)73(63)65-57(62-40-61(49-21-13-7-14-22-49)69-66(72-62)50-23-15-8-16-24-50)35-46(41-68)36-58(65)67-70-59(47-17-9-5-10-18-47)39-60(71-67)48-19-11-6-12-20-48/h5-40H,1-4H3
• InChIKey: LIKFXHQMXAASNI-UHFFFAOYSA-N
• XLogP: 16.81
• TPSA: 80.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.16
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile (CID 156511324) is 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

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

The canonical SMILES for 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)ccc2n3-c2c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(C#N)cc2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(C)c1.

What is the InChIKey of 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The InChIKey is LIKFXHQMXAASNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H48N6/c1-42-25-29-53(44(3)33-42)51-27-31-63-55(37-51)56-38-52(54-30-26-43(2)34-45(54)4)28-32-64(56)73(63)65-57(62-40-61(49-21-13-7-14-22-49)69-66(72-62)50-23-15-8-16-24-50)35-46(41-68)36-58(65)67-70-59(47-17-9-5-10-18-47)39-60(71-67)48-19-11-6-12-20-48/h5-40H,1-4H3.

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

4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile has a molecular weight of 937.16 g/mol, XLogP of 16.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 156511324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).