9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile

C73H42N8 — CID 126734537

About 9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile

9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile (PubChem CID 126734537) has the molecular formula C73H42N8 and a molecular weight of 1031.19 g/mol. Its IUPAC name is 9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
• PubChem CID: 126734537
• Molecular Formula: C73H42N8
• Molecular Weight: 1031.19 g/mol
• Exact Mass: 1030.35
• IUPAC Name: 9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3C#N)cc2)cc1
• InChI: InChI=1S/C73H42N8/c74-43-46-19-33-69-61(37-46)62-38-47(44-75)20-34-70(62)81(69)57-31-36-72-64(41-57)63-40-56(80-67-17-9-7-15-59(67)60-16-8-10-18-68(60)80)30-35-71(63)79(72)55-28-25-49(26-29-55)48-21-23-50(24-22-48)58-32-27-53(39-54(58)45-76)66-42-65(51-11-3-1-4-12-51)77-73(78-66)52-13-5-2-6-14-52/h1-42H
• InChIKey: QNQUBAJDNNCDPC-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 111.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.19
LogP ≤ 5	17.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile (CID 126734537) is 9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile.

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

The canonical SMILES for 9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3C#N)cc2)cc1.

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

The InChIKey is QNQUBAJDNNCDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H42N8/c74-43-46-19-33-69-61(37-46)62-38-47(44-75)20-34-70(62)81(69)57-31-36-72-64(41-57)63-40-56(80-67-17-9-7-15-59(67)60-16-8-10-18-68(60)80)30-35-71(63)79(72)55-28-25-49(26-29-55)48-21-23-50(24-22-48)58-32-27-53(39-54(58)45-76)66-42-65(51-11-3-1-4-12-51)77-73(78-66)52-13-5-2-6-14-52/h1-42H.

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

9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile has a molecular weight of 1031.19 g/mol, XLogP of 17.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 126734537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).