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

C53H27F3N6 — CID 153302793

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

5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 153302793) has the molecular formula C53H27F3N6 and a molecular weight of 804.84 g/mol. Its IUPAC name is 5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 153302793
• Molecular Formula: C53H27F3N6
• Molecular Weight: 804.84 g/mol
• Exact Mass: 804.22
• IUPAC Name: 5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3ccc(C#N)cc3C(F)(F)F)c(-n3c4ccccc4c4cc(-c5cccc(C#N)c5)ccc43)cc2C#N)c1
• InChI: InChI=1S/C53H27F3N6/c1-60-39-11-7-10-35(24-39)37-18-20-49-43(26-37)41-12-2-4-14-47(41)61(49)51-28-45(40-19-16-33(30-58)23-46(40)53(54,55)56)52(27-38(51)31-59)62-48-15-5-3-13-42(48)44-25-36(17-21-50(44)62)34-9-6-8-32(22-34)29-57/h2-28H
• InChIKey: CFRDFEBZRFZCRV-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 85.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.84
LogP ≤ 5	14.07
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 5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile (CID 153302793) is 5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3ccc(C#N)cc3C(F)(F)F)c(-n3c4ccccc4c4cc(-c5cccc(C#N)c5)ccc43)cc2C#N)c1.

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

The InChIKey is CFRDFEBZRFZCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H27F3N6/c1-60-39-11-7-10-35(24-39)37-18-20-49-43(26-37)41-12-2-4-14-47(41)61(49)51-28-45(40-19-16-33(30-58)23-46(40)53(54,55)56)52(27-38(51)31-59)62-48-15-5-3-13-42(48)44-25-36(17-21-50(44)62)34-9-6-8-32(22-34)29-57/h2-28H.

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

5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 804.84 g/mol, XLogP of 14.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 153302793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).