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

C59H34F3N5 — CID 159432219

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

2-[9-[2-[2-[3-(2-cyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile (PubChem CID 159432219) has the molecular formula C59H34F3N5 and a molecular weight of 869.95 g/mol. Its IUPAC name is 2-[9-[2-[2-[3-(2-cyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-[2-[2-[3-(2-cyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile
• PubChem CID: 159432219
• Molecular Formula: C59H34F3N5
• Molecular Weight: 869.95 g/mol
• Exact Mass: 869.28
• IUPAC Name: 2-[9-[2-[2-[3-(2-cyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c(-c2ccc(-c3c(C)cccc3C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c1
• InChI: InChI=1S/C59H34F3N5/c1-36-12-11-19-51(59(60,61)62)58(36)39-22-26-47(57(32-39)67-53-21-10-8-18-46(53)49-31-38(24-28-55(49)67)44-16-6-4-14-41(44)35-64)50-33-42(65-2)25-29-56(50)66-52-20-9-7-17-45(52)48-30-37(23-27-54(48)66)43-15-5-3-13-40(43)34-63/h3-33H,1H3
• InChIKey: QUNOHUWBVXOEBB-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 61.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.95
LogP ≤ 5	16.17
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-[9-[2-[2-[3-(2-cyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile?

The IUPAC name of 2-[9-[2-[2-[3-(2-cyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile (CID 159432219) is 2-[9-[2-[2-[3-(2-cyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 2-[9-[2-[2-[3-(2-cyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile is [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c(-c2ccc(-c3c(C)cccc3C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c1.

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

The InChIKey is QUNOHUWBVXOEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34F3N5/c1-36-12-11-19-51(59(60,61)62)58(36)39-22-26-47(57(32-39)67-53-21-10-8-18-46(53)49-31-38(24-28-55(49)67)44-16-6-4-14-41(44)35-64)50-33-42(65-2)25-29-56(50)66-52-20-9-7-17-45(52)48-30-37(23-27-54(48)66)43-15-5-3-13-40(43)34-63/h3-33H,1H3.

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

2-[9-[2-[2-[3-(2-cyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile has a molecular weight of 869.95 g/mol, XLogP of 16.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[2-[2-[3-(2-cyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 159432219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).