2-[9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzonitrile

C59H37N5 — CID 155463317

About 2-[9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzonitrile

2-[9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzonitrile (PubChem CID 155463317) has the molecular formula C59H37N5 and a molecular weight of 815.98 g/mol. Its IUPAC name is 2-[9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzonitrile
• PubChem CID: 155463317
• Molecular Formula: C59H37N5
• Molecular Weight: 815.98 g/mol
• Exact Mass: 815.30
• IUPAC Name: 2-[9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C59H37N5/c60-38-43-21-7-8-22-44(43)41-31-33-57-49(35-41)47-25-11-16-30-56(47)64(57)58-34-32-42(52-37-51(39-17-3-1-4-18-39)61-59(62-52)40-19-5-2-6-20-40)36-50(58)48-26-12-15-29-55(48)63-53-27-13-9-23-45(53)46-24-10-14-28-54(46)63/h1-37H
• InChIKey: UMXDMBZOLGRZKU-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 59.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.98
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzonitrile (CID 155463317) is 2-[9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 2-[9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1-n1c2ccccc2c2ccccc21.

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

The InChIKey is UMXDMBZOLGRZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N5/c60-38-43-21-7-8-22-44(43)41-31-33-57-49(35-41)47-25-11-16-30-56(47)64(57)58-34-32-42(52-37-51(39-17-3-1-4-18-39)61-59(62-52)40-19-5-2-6-20-40)36-50(58)48-26-12-15-29-55(48)63-53-27-13-9-23-45(53)46-24-10-14-28-54(46)63/h1-37H.

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

2-[9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzonitrile has a molecular weight of 815.98 g/mol, XLogP of 14.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 155463317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).