2-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[2-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

C55H28F3N7 — CID 162228469

About 2-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[2-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

2-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[2-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 162228469) has the molecular formula C55H28F3N7 and a molecular weight of 843.87 g/mol. Its IUPAC name is 2-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[2-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[2-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 162228469
• Molecular Formula: C55H28F3N7
• Molecular Weight: 843.87 g/mol
• Exact Mass: 843.24
• IUPAC Name: 2-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[2-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5cc(C)cc(C(F)(F)F)c5)cc(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7[N+]#[C-])cc65)c4C#N)c3c2)c(C#N)c1
• InChI: InChI=1S/C55H28F3N7/c1-32-20-36(23-39(21-32)55(56,57)58)37-27-53(64-49-10-6-4-8-43(49)45-17-13-34(25-51(45)64)41-19-15-40(62-2)24-38(41)30-60)47(31-61)54(28-37)65-50-11-7-5-9-44(50)46-18-14-35(26-52(46)65)42-16-12-33(29-59)22-48(42)63-3/h4-28H,1H3
• InChIKey: PZBYAZXPDBQULG-UHFFFAOYSA-N
• XLogP: 14.93
• TPSA: 89.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.87
LogP ≤ 5	14.93
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-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[2-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 2-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[2-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 162228469) is 2-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[2-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

What is the SMILES notation for 2-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[2-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?

The canonical SMILES for 2-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[2-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5cc(C)cc(C(F)(F)F)c5)cc(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7[N+]#[C-])cc65)c4C#N)c3c2)c(C#N)c1.

What is the InChIKey of 2-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[2-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?

The InChIKey is PZBYAZXPDBQULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H28F3N7/c1-32-20-36(23-39(21-32)55(56,57)58)37-27-53(64-49-10-6-4-8-43(49)45-17-13-34(25-51(45)64)41-19-15-40(62-2)24-38(41)30-60)47(31-61)54(28-37)65-50-11-7-5-9-44(50)46-18-14-35(26-52(46)65)42-16-12-33(29-59)22-48(42)63-3/h4-28H,1H3.

What are the key properties of 2-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[2-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?

2-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[2-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 843.87 g/mol, XLogP of 14.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[2-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 162228469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).