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

C55H28F3N7 — CID 158182761

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

2,6-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 158182761) has the molecular formula C55H28F3N7 and a molecular weight of 843.87 g/mol. Its IUPAC name is 2,6-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 158182761
• Molecular Formula: C55H28F3N7
• Molecular Weight: 843.87 g/mol
• Exact Mass: 843.24
• IUPAC Name: 2,6-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4cc(-c5c(C)cccc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7cc(C#N)cc([N+]#[C-])c7)cc65)c4C#N)c3c2)c1
• InChI: InChI=1S/C55H28F3N7/c1-32-9-8-12-47(55(56,57)58)54(32)39-27-52(64-48-13-6-4-10-42(48)44-17-15-35(25-50(44)64)37-19-33(29-59)21-40(23-37)62-2)46(31-61)53(28-39)65-49-14-7-5-11-43(49)45-18-16-36(26-51(45)65)38-20-34(30-60)22-41(24-38)63-3/h4-28H,1H3
• InChIKey: QIYRBKMSTQWBJH-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 2,6-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 2,6-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile (CID 158182761) is 2,6-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 2,6-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4cc(-c5c(C)cccc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7cc(C#N)cc([N+]#[C-])c7)cc65)c4C#N)c3c2)c1.

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

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

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

2,6-bis[2-(3-cyano-5-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 2,6-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 158182761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).