4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile

C65H44N6 — CID 138555830

About 4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile

4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile (PubChem CID 138555830) has the molecular formula C65H44N6 and a molecular weight of 909.11 g/mol. Its IUPAC name is 4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
• PubChem CID: 138555830
• Molecular Formula: C65H44N6
• Molecular Weight: 909.11 g/mol
• Exact Mass: 908.36
• IUPAC Name: 4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
• SMILES: Cc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5)cc4n(-c4c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(C#N)cc4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3c2)cc1
• InChI: InChI=1S/C65H44N6/c1-42-23-27-45(28-24-42)51-31-33-53-54-34-32-52(46-29-25-43(2)26-30-46)38-62(54)71(61(53)37-51)63-55(60-40-59(49-19-11-5-12-20-49)67-64(70-60)50-21-13-6-14-22-50)35-44(41-66)36-56(63)65-68-57(47-15-7-3-8-16-47)39-58(69-65)48-17-9-4-10-18-48/h3-40H,1-2H3
• InChIKey: KGZZVXDTESDIBC-UHFFFAOYSA-N
• XLogP: 16.19
• TPSA: 80.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.11
LogP ≤ 5	16.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The IUPAC name of 4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile (CID 138555830) is 4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

What is the SMILES notation for 4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The canonical SMILES for 4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile is Cc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5)cc4n(-c4c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(C#N)cc4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3c2)cc1.

What is the InChIKey of 4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The InChIKey is KGZZVXDTESDIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H44N6/c1-42-23-27-45(28-24-42)51-31-33-53-54-34-32-52(46-29-25-43(2)26-30-46)38-62(54)71(61(53)37-51)63-55(60-40-59(49-19-11-5-12-20-49)67-64(70-60)50-21-13-6-14-22-50)35-44(41-66)36-56(63)65-68-57(47-15-7-3-8-16-47)39-58(69-65)48-17-9-4-10-18-48/h3-40H,1-2H3.

What are the key properties of 4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile has a molecular weight of 909.11 g/mol, XLogP of 16.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 138555830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).