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

C55H28F3N7 — CID 157257853

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

2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 157257853) has the molecular formula C55H28F3N7 and a molecular weight of 843.87 g/mol. Its IUPAC name is 2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 157257853
• Molecular Formula: C55H28F3N7
• Molecular Weight: 843.87 g/mol
• Exact Mass: 843.24
• IUPAC Name: 2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3c(C)cccc3C(F)(F)F)cc(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5[N+]#[C-])ccc43)c2C#N)c(C#N)c1
• InChI: InChI=1S/C55H28F3N7/c1-32-9-8-12-46(55(56,57)58)54(32)36-27-52(64-48-13-6-4-10-41(48)43-25-34(16-21-50(43)64)39-20-18-38(62-2)24-37(39)30-60)45(31-61)53(28-36)65-49-14-7-5-11-42(49)44-26-35(17-22-51(44)65)40-19-15-33(29-59)23-47(40)63-3/h4-28H,1H3
• InChIKey: ODYWUCWRKBPKRR-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-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile (CID 157257853) is 2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3c(C)cccc3C(F)(F)F)cc(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5[N+]#[C-])ccc43)c2C#N)c(C#N)c1.

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

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

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

2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(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-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 157257853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).