2,6-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile

C67H33F3N8 — CID 155654203

About 2,6-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile

2,6-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155654203) has the molecular formula C67H33F3N8 and a molecular weight of 1007.05 g/mol. Its IUPAC name is 2,6-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 155654203
• Molecular Formula: C67H33F3N8
• Molecular Weight: 1007.05 g/mol
• Exact Mass: 1006.28
• IUPAC Name: 2,6-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cc(-c2cc(-n3c4cc(-c5ccccc5C#N)ccc4c4ccc(-c5ccccc5[N+]#[C-])cc43)c(C#N)c(-n3c4cc(-c5ccccc5C#N)ccc4c4ccc(-c5ccccc5[N+]#[C-])cc43)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C67H33F3N8/c1-74-49-29-46(28-48(36-49)67(68,69)70)47-34-65(77-61-30-40(50-14-6-4-12-44(50)37-71)20-24-54(61)56-26-22-42(32-63(56)77)52-16-8-10-18-59(52)75-2)58(39-73)66(35-47)78-62-31-41(51-15-7-5-13-45(51)38-72)21-25-55(62)57-27-23-43(33-64(57)78)53-17-9-11-19-60(53)76-3/h4-36H
• InChIKey: XJVHAZZOVHFFRM-UHFFFAOYSA-N
• XLogP: 18.50
• TPSA: 94.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.05
LogP ≤ 5	18.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 2,6-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 155654203) is 2,6-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile.

What is the SMILES notation for 2,6-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile?

The canonical SMILES for 2,6-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile is [C-]#[N+]c1cc(-c2cc(-n3c4cc(-c5ccccc5C#N)ccc4c4ccc(-c5ccccc5[N+]#[C-])cc43)c(C#N)c(-n3c4cc(-c5ccccc5C#N)ccc4c4ccc(-c5ccccc5[N+]#[C-])cc43)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 2,6-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile?

The InChIKey is XJVHAZZOVHFFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H33F3N8/c1-74-49-29-46(28-48(36-49)67(68,69)70)47-34-65(77-61-30-40(50-14-6-4-12-44(50)37-71)20-24-54(61)56-26-22-42(32-63(56)77)52-16-8-10-18-59(52)75-2)58(39-73)66(35-47)78-62-31-41(51-15-7-5-13-45(51)38-72)21-25-55(62)57-27-23-43(33-64(57)78)53-17-9-11-19-60(53)76-3/h4-36H.

What are the key properties of 2,6-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile?

2,6-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1007.05 g/mol, XLogP of 18.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155654203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).