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

C55H37F3N4 — CID 153302811

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

2-[4,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 153302811) has the molecular formula C55H37F3N4 and a molecular weight of 810.92 g/mol. Its IUPAC name is 2-[4,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 2-[4,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
• PubChem CID: 153302811
• Molecular Formula: C55H37F3N4
• Molecular Weight: 810.92 g/mol
• Exact Mass: 810.30
• IUPAC Name: 2-[4,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4cc(C)cc(C)c4)ccc32)c(-n2c3ccccc3c3cc(-c4cc(C)cc(C)c4)ccc32)cc1-c1ccc(C(F)(F)F)cc1C#N
• InChI: InChI=1S/C55H37F3N4/c1-32-20-33(2)23-38(22-32)36-14-18-51-46(27-36)43-10-6-8-12-49(43)61(51)53-29-45(42-17-16-41(55(56,57)58)26-40(42)31-59)48(60-5)30-54(53)62-50-13-9-7-11-44(50)47-28-37(15-19-52(47)62)39-24-34(3)21-35(4)25-39/h6-30H,1-4H3
• InChIKey: MGHWUXQHLRQICW-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.92
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile?

The IUPAC name of 2-[4,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile (CID 153302811) is 2-[4,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 2-[4,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4cc(C)cc(C)c4)ccc32)c(-n2c3ccccc3c3cc(-c4cc(C)cc(C)c4)ccc32)cc1-c1ccc(C(F)(F)F)cc1C#N.

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

The InChIKey is MGHWUXQHLRQICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37F3N4/c1-32-20-33(2)23-38(22-32)36-14-18-51-46(27-36)43-10-6-8-12-49(43)61(51)53-29-45(42-17-16-41(55(56,57)58)26-40(42)31-59)48(60-5)30-54(53)62-50-13-9-7-11-44(50)47-28-37(15-19-52(47)62)39-24-34(3)21-35(4)25-39/h6-30H,1-4H3.

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

2-[4,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 810.92 g/mol, XLogP of 15.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 153302811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).