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

C53H27F3N6 — CID 153302781

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

2-[4,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 153302781) has the molecular formula C53H27F3N6 and a molecular weight of 804.83 g/mol. Its IUPAC name is 2-[4,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 2-[4,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
• PubChem CID: 153302781
• Molecular Formula: C53H27F3N6
• Molecular Weight: 804.83 g/mol
• Exact Mass: 804.22
• IUPAC Name: 2-[4,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1-c1ccc(C(F)(F)F)cc1C#N
• InChI: InChI=1S/C53H27F3N6/c1-60-46-28-52(62-48-9-5-3-7-42(48)45-26-37(19-23-50(45)62)35-16-12-33(30-58)13-17-35)51(27-43(46)40-21-20-39(53(54,55)56)24-38(40)31-59)61-47-8-4-2-6-41(47)44-25-36(18-22-49(44)61)34-14-10-32(29-57)11-15-34/h2-28H
• InChIKey: YWWDXUXYMDYQJS-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-[4,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile?

The IUPAC name of 2-[4,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile (CID 153302781) is 2-[4,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 2-[4,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1-c1ccc(C(F)(F)F)cc1C#N.

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

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

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

2-[4,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)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-[4,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 153302781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).