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

C53H30F3N5 — CID 157125890

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

2-[3-(2-cyanophenyl)carbazol-9-yl]-5-[3-(2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 157125890) has the molecular formula C53H30F3N5 and a molecular weight of 793.85 g/mol. Its IUPAC name is 2-[3-(2-cyanophenyl)carbazol-9-yl]-5-[3-(2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-(2-cyanophenyl)carbazol-9-yl]-5-[3-(2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 157125890
• Molecular Formula: C53H30F3N5
• Molecular Weight: 793.85 g/mol
• Exact Mass: 793.25
• IUPAC Name: 2-[3-(2-cyanophenyl)carbazol-9-yl]-5-[3-(2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)c(-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)cc1-c1c(C)cccc1C(F)(F)F
• InChI: InChI=1S/C53H30F3N5/c1-32-12-11-18-44(53(54,55)56)52(32)43-29-50(60-46-20-9-6-16-39(46)41-26-33(22-24-48(41)60)37-14-4-3-13-35(37)30-57)36(31-58)28-51(43)61-47-21-10-7-17-40(47)42-27-34(23-25-49(42)61)38-15-5-8-19-45(38)59-2/h3-29H,1H3
• InChIKey: DHRYUXWSUUGSTM-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 61.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.85
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[3-(2-cyanophenyl)carbazol-9-yl]-5-[3-(2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile (CID 157125890) is 2-[3-(2-cyanophenyl)carbazol-9-yl]-5-[3-(2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 2-[3-(2-cyanophenyl)carbazol-9-yl]-5-[3-(2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile is [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)c(-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)cc1-c1c(C)cccc1C(F)(F)F.

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

The InChIKey is DHRYUXWSUUGSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30F3N5/c1-32-12-11-18-44(53(54,55)56)52(32)43-29-50(60-46-20-9-6-16-39(46)41-26-33(22-24-48(41)60)37-14-4-3-13-35(37)30-57)36(31-58)28-51(43)61-47-21-10-7-17-40(47)42-27-34(23-25-49(42)61)38-15-5-8-19-45(38)59-2/h3-29H,1H3.

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

2-[3-(2-cyanophenyl)carbazol-9-yl]-5-[3-(2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 793.85 g/mol, XLogP of 14.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-cyanophenyl)carbazol-9-yl]-5-[3-(2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 157125890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).