9-[2-[3-cyano-2-(3,6-dicyanocarbazol-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile

C56H28N10 — CID 169059999

About 9-[2-[3-cyano-2-(3,6-dicyanocarbazol-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile

9-[2-[3-cyano-2-(3,6-dicyanocarbazol-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 169059999) has the molecular formula C56H28N10 and a molecular weight of 840.91 g/mol. Its IUPAC name is 9-[2-[3-cyano-2-(3,6-dicyanocarbazol-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[2-[3-cyano-2-(3,6-dicyanocarbazol-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
• PubChem CID: 169059999
• Molecular Formula: C56H28N10
• Molecular Weight: 840.91 g/mol
• Exact Mass: 840.25
• IUPAC Name: 9-[2-[3-cyano-2-(3,6-dicyanocarbazol-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1cccc(C#N)c1-n1c2ccc(C#N)cc2c2cc(C#N)ccc21
• InChI: InChI=1S/C56H28N10/c57-29-34-14-20-48-44(24-34)45-25-35(30-58)15-21-49(45)65(48)52-28-40(56-63-54(38-8-3-1-4-9-38)62-55(64-56)39-10-5-2-6-11-39)18-19-42(52)43-13-7-12-41(33-61)53(43)66-50-22-16-36(31-59)26-46(50)47-27-37(32-60)17-23-51(47)66/h1-28H
• InChIKey: NCYWNVCEXGLAJI-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 167.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.91
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-cyano-2-(3,6-dicyanocarbazol-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?

The IUPAC name of 9-[2-[3-cyano-2-(3,6-dicyanocarbazol-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile (CID 169059999) is 9-[2-[3-cyano-2-(3,6-dicyanocarbazol-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile.

What is the SMILES notation for 9-[2-[3-cyano-2-(3,6-dicyanocarbazol-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?

The canonical SMILES for 9-[2-[3-cyano-2-(3,6-dicyanocarbazol-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1cccc(C#N)c1-n1c2ccc(C#N)cc2c2cc(C#N)ccc21.

What is the InChIKey of 9-[2-[3-cyano-2-(3,6-dicyanocarbazol-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?

The InChIKey is NCYWNVCEXGLAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H28N10/c57-29-34-14-20-48-44(24-34)45-25-35(30-58)15-21-49(45)65(48)52-28-40(56-63-54(38-8-3-1-4-9-38)62-55(64-56)39-10-5-2-6-11-39)18-19-42(52)43-13-7-12-41(33-61)53(43)66-50-22-16-36(31-59)26-46(50)47-27-37(32-60)17-23-51(47)66/h1-28H.

What are the key properties of 9-[2-[3-cyano-2-(3,6-dicyanocarbazol-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?

9-[2-[3-cyano-2-(3,6-dicyanocarbazol-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 840.91 g/mol, XLogP of 12.09, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[3-cyano-2-(3,6-dicyanocarbazol-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 169059999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).