9-[2,5,6-tris(3,6-dicyanocarbazol-9-yl)-4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile

C74H36N14 — CID 151427371

About 9-[2,5,6-tris(3,6-dicyanocarbazol-9-yl)-4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile

9-[2,5,6-tris(3,6-dicyanocarbazol-9-yl)-4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile (PubChem CID 151427371) has the molecular formula C74H36N14 and a molecular weight of 1121.20 g/mol. Its IUPAC name is 9-[2,5,6-tris(3,6-dicyanocarbazol-9-yl)-4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[2,5,6-tris(3,6-dicyanocarbazol-9-yl)-4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile
• PubChem CID: 151427371
• Molecular Formula: C74H36N14
• Molecular Weight: 1121.20 g/mol
• Exact Mass: 1120.32
• IUPAC Name: 9-[2,5,6-tris(3,6-dicyanocarbazol-9-yl)-4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile
• SMILES: Cc1cc(-c2ccccc2-c2c(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)c(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)nc(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)c2-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)cc(C)n1
• InChI: InChI=1S/C74H36N14/c1-41-23-51(24-42(2)83-41)52-5-3-4-6-53(52)70-71(85-62-15-7-43(33-75)25-54(62)55-26-44(34-76)8-16-63(55)85)73(87-66-19-11-47(37-79)29-58(66)59-30-48(38-80)12-20-67(59)87)84-74(88-68-21-13-49(39-81)31-60(68)61-32-50(40-82)14-22-69(61)88)72(70)86-64-17-9-45(35-77)27-56(64)57-28-46(36-78)10-18-65(57)86/h3-32H,1-2H3
• InChIKey: PBUIYPQIECRVDL-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 235.82 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.20
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 9-[2,5,6-tris(3,6-dicyanocarbazol-9-yl)-4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile?

The IUPAC name of 9-[2,5,6-tris(3,6-dicyanocarbazol-9-yl)-4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile (CID 151427371) is 9-[2,5,6-tris(3,6-dicyanocarbazol-9-yl)-4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile.

What is the SMILES notation for 9-[2,5,6-tris(3,6-dicyanocarbazol-9-yl)-4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile?

The canonical SMILES for 9-[2,5,6-tris(3,6-dicyanocarbazol-9-yl)-4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile is Cc1cc(-c2ccccc2-c2c(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)c(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)nc(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)c2-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)cc(C)n1.

What is the InChIKey of 9-[2,5,6-tris(3,6-dicyanocarbazol-9-yl)-4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile?

The InChIKey is PBUIYPQIECRVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H36N14/c1-41-23-51(24-42(2)83-41)52-5-3-4-6-53(52)70-71(85-62-15-7-43(33-75)25-54(62)55-26-44(34-76)8-16-63(55)85)73(87-66-19-11-47(37-79)29-58(66)59-30-48(38-80)12-20-67(59)87)84-74(88-68-21-13-49(39-81)31-60(68)61-32-50(40-82)14-22-69(61)88)72(70)86-64-17-9-45(35-77)27-56(64)57-28-46(36-78)10-18-65(57)86/h3-32H,1-2H3.

What are the key properties of 9-[2,5,6-tris(3,6-dicyanocarbazol-9-yl)-4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile?

9-[2,5,6-tris(3,6-dicyanocarbazol-9-yl)-4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile has a molecular weight of 1121.20 g/mol, XLogP of 15.79, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2,5,6-tris(3,6-dicyanocarbazol-9-yl)-4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 151427371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).