2-[2-isocyano-4,5-bis[3-(3-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)benzonitrile

C53H33F3N4 — CID 153302974

About 2-[2-isocyano-4,5-bis[3-(3-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)benzonitrile

2-[2-isocyano-4,5-bis[3-(3-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 153302974) has the molecular formula C53H33F3N4 and a molecular weight of 782.87 g/mol. Its IUPAC name is 2-[2-isocyano-4,5-bis[3-(3-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 2-[2-isocyano-4,5-bis[3-(3-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)benzonitrile
• PubChem CID: 153302974
• Molecular Formula: C53H33F3N4
• Molecular Weight: 782.87 g/mol
• Exact Mass: 782.27
• IUPAC Name: 2-[2-isocyano-4,5-bis[3-(3-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)c(-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)cc1-c1ccc(C(F)(F)F)cc1C#N
• InChI: InChI=1S/C53H33F3N4/c1-32-10-8-12-34(24-32)36-18-22-49-44(27-36)41-14-4-6-16-47(41)59(49)51-29-43(40-21-20-39(53(54,55)56)26-38(40)31-57)46(58-3)30-52(51)60-48-17-7-5-15-42(48)45-28-37(19-23-50(45)60)35-13-9-11-33(2)25-35/h4-30H,1-2H3
• InChIKey: JMNJHOCCVMVWEJ-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.87
LogP ≤ 5	14.94
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-[2-isocyano-4,5-bis[3-(3-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)benzonitrile?

The IUPAC name of 2-[2-isocyano-4,5-bis[3-(3-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)benzonitrile (CID 153302974) is 2-[2-isocyano-4,5-bis[3-(3-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 2-[2-isocyano-4,5-bis[3-(3-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)benzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)c(-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)cc1-c1ccc(C(F)(F)F)cc1C#N.

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

The InChIKey is JMNJHOCCVMVWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33F3N4/c1-32-10-8-12-34(24-32)36-18-22-49-44(27-36)41-14-4-6-16-47(41)59(49)51-29-43(40-21-20-39(53(54,55)56)26-38(40)31-57)46(58-3)30-52(51)60-48-17-7-5-15-42(48)45-28-37(19-23-50(45)60)35-13-9-11-33(2)25-35/h4-30H,1-2H3.

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

2-[2-isocyano-4,5-bis[3-(3-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 782.87 g/mol, XLogP of 14.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-isocyano-4,5-bis[3-(3-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 153302974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).