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

C53H27F3N6 — CID 153302998

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

2-[2-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 153302998) has the molecular formula C53H27F3N6 and a molecular weight of 804.83 g/mol. Its IUPAC name is 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 153302998
• Molecular Formula: C53H27F3N6
• Molecular Weight: 804.83 g/mol
• Exact Mass: 804.22
• IUPAC Name: 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c4ccccc4n(-c4cc(C#N)c(-n5c6ccccc6c6ccc(-c7cccc(C#N)c7)cc65)cc4-c4ccc(C(F)(F)F)cc4C#N)c3c2)c1
• InChI: InChI=1S/C53H27F3N6/c1-60-40-11-7-10-34(24-40)36-17-20-45-43-13-3-5-15-48(43)62(51(45)26-36)52-27-38(31-59)49(28-46(52)41-21-18-39(53(54,55)56)23-37(41)30-58)61-47-14-4-2-12-42(47)44-19-16-35(25-50(44)61)33-9-6-8-32(22-33)29-57/h2-28H
• InChIKey: ZYNBOLZSVCRGTN-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	804.83
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 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile (CID 153302998) is 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c4ccccc4n(-c4cc(C#N)c(-n5c6ccccc6c6ccc(-c7cccc(C#N)c7)cc65)cc4-c4ccc(C(F)(F)F)cc4C#N)c3c2)c1.

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

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

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

2-[2-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 804.83 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 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 153302998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).