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

C53H30F3N5 — CID 159127547

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

3-[3-(4-cyanophenyl)carbazol-9-yl]-5-[3-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 159127547) has the molecular formula C53H30F3N5 and a molecular weight of 793.85 g/mol. Its IUPAC name is 3-[3-(4-cyanophenyl)carbazol-9-yl]-5-[3-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(4-cyanophenyl)carbazol-9-yl]-5-[3-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 159127547
• Molecular Formula: C53H30F3N5
• Molecular Weight: 793.85 g/mol
• Exact Mass: 793.25
• IUPAC Name: 3-[3-(4-cyanophenyl)carbazol-9-yl]-5-[3-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5)ccc43)c2-c2ccc(C(F)(F)F)cc2C)cc1
• InChI: InChI=1S/C53H30F3N5/c1-32-25-39(53(54,55)56)19-22-41(32)52-50(60-46-9-5-3-7-42(46)44-28-37(17-23-48(44)60)35-13-11-33(30-57)12-14-35)26-34(31-58)27-51(52)61-47-10-6-4-8-43(47)45-29-38(18-24-49(45)61)36-15-20-40(59-2)21-16-36/h3-29H,1H3
• InChIKey: IFXIBYCHTRRATR-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 3-[3-(4-cyanophenyl)carbazol-9-yl]-5-[3-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 3-[3-(4-cyanophenyl)carbazol-9-yl]-5-[3-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile (CID 159127547) is 3-[3-(4-cyanophenyl)carbazol-9-yl]-5-[3-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-(4-cyanophenyl)carbazol-9-yl]-5-[3-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5)ccc43)c2-c2ccc(C(F)(F)F)cc2C)cc1.

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

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

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

3-[3-(4-cyanophenyl)carbazol-9-yl]-5-[3-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-4-(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 3-[3-(4-cyanophenyl)carbazol-9-yl]-5-[3-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 159127547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).