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

C56H28F3N9 — CID 169059978

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

9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 169059978) has the molecular formula C56H28F3N9 and a molecular weight of 883.90 g/mol. Its IUPAC name is 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile
• PubChem CID: 169059978
• Molecular Formula: C56H28F3N9
• Molecular Weight: 883.90 g/mol
• Exact Mass: 883.24
• IUPAC Name: 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1cccc(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1C(F)(F)F
• InChI: InChI=1S/C56H28F3N9/c1-62-38-19-24-48-44(29-38)45-30-39(63-2)20-25-49(45)68(48)51-28-37(55-65-53(35-10-5-3-6-11-35)64-54(66-55)36-12-7-4-8-13-36)18-21-40(51)41-14-9-15-50(52(41)56(57,58)59)67-46-22-16-33(31-60)26-42(46)43-27-34(32-61)17-23-47(43)67/h3-30H
• InChIKey: GAOOXVVWCPPOJL-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 104.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.90
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile (CID 169059978) is 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile.

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

The canonical SMILES for 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1cccc(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1C(F)(F)F.

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

The InChIKey is GAOOXVVWCPPOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H28F3N9/c1-62-38-19-24-48-44(29-38)45-30-39(63-2)20-25-49(45)68(48)51-28-37(55-65-53(35-10-5-3-6-11-35)64-54(66-55)36-12-7-4-8-13-36)18-21-40(51)41-14-9-15-50(52(41)56(57,58)59)67-46-22-16-33(31-60)26-42(46)43-27-34(32-61)17-23-47(43)67/h3-30H.

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

9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 883.90 g/mol, XLogP of 14.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 169059978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).