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

C56H28F3N9 — CID 169060006

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

9-[2-[5-(3-cyano-6-isocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 169060006) has the molecular formula C56H28F3N9 and a molecular weight of 883.90 g/mol. Its IUPAC name is 9-[2-[5-(3-cyano-6-isocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[2-[5-(3-cyano-6-isocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile
• PubChem CID: 169060006
• Molecular Formula: C56H28F3N9
• Molecular Weight: 883.90 g/mol
• Exact Mass: 883.24
• IUPAC Name: 9-[2-[5-(3-cyano-6-isocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1
• InChI: InChI=1S/C56H28F3N9/c1-63-38-18-24-49-46(28-38)45-27-33(30-60)15-21-48(45)67(49)39-19-20-41(55-65-53(36-9-4-2-5-10-36)64-54(66-55)37-11-6-3-7-12-37)42(29-39)40-13-8-14-47(56(57,58)59)52(40)68-50-22-16-34(31-61)25-43(50)44-26-35(32-62)17-23-51(44)68/h2-29H
• InChIKey: HRSNENVEVACDEI-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 124.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.90
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-[2-[5-(3-cyano-6-isocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile (CID 169060006) is 9-[2-[5-(3-cyano-6-isocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile.

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

The canonical SMILES for 9-[2-[5-(3-cyano-6-isocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1.

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

The InChIKey is HRSNENVEVACDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H28F3N9/c1-63-38-18-24-49-46(28-38)45-27-33(30-60)15-21-48(45)67(49)39-19-20-41(55-65-53(36-9-4-2-5-10-36)64-54(66-55)37-11-6-3-7-12-37)42(29-39)40-13-8-14-47(56(57,58)59)52(40)68-50-22-16-34(31-61)25-43(50)44-26-35(32-62)17-23-51(44)68/h2-29H.

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

9-[2-[5-(3-cyano-6-isocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 883.90 g/mol, XLogP of 13.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[5-(3-cyano-6-isocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 169060006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).