4-[4-[2,4-bis(trifluoromethyl)phenyl]-5-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,4-diphenylphenyl)isoindole-1,3-dione

C54H34F6N2O2 — CID 159475322

About 4-[4-[2,4-bis(trifluoromethyl)phenyl]-5-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,4-diphenylphenyl)isoindole-1,3-dione

4-[4-[2,4-bis(trifluoromethyl)phenyl]-5-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,4-diphenylphenyl)isoindole-1,3-dione (PubChem CID 159475322) has the molecular formula C54H34F6N2O2 and a molecular weight of 856.87 g/mol. Its IUPAC name is 4-[4-[2,4-bis(trifluoromethyl)phenyl]-5-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,4-diphenylphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[2,4-bis(trifluoromethyl)phenyl]-5-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,4-diphenylphenyl)isoindole-1,3-dione
• PubChem CID: 159475322
• Molecular Formula: C54H34F6N2O2
• Molecular Weight: 856.87 g/mol
• Exact Mass: 856.25
• IUPAC Name: 4-[4-[2,4-bis(trifluoromethyl)phenyl]-5-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,4-diphenylphenyl)isoindole-1,3-dione
• SMILES: Cc1ccc(-c2cccc3c2c2c(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cccc2n3-c2cccc3c2C(=O)N(c2ccc(-c4ccccc4)cc2-c2ccccc2)C3=O)c(C)c1
• InChI: InChI=1S/C54H34F6N2O2/c1-31-22-25-37(32(2)28-31)39-16-9-19-45-48(39)49-40(38-26-24-36(53(55,56)57)30-43(38)54(58,59)60)17-10-20-46(49)61(45)47-21-11-18-41-50(47)52(64)62(51(41)63)44-27-23-35(33-12-5-3-6-13-33)29-42(44)34-14-7-4-8-15-34/h3-30H,1-2H3
• InChIKey: IBDKHIGRAXRIHF-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 42.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.87
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,4-bis(trifluoromethyl)phenyl]-5-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,4-diphenylphenyl)isoindole-1,3-dione?

The IUPAC name of 4-[4-[2,4-bis(trifluoromethyl)phenyl]-5-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,4-diphenylphenyl)isoindole-1,3-dione (CID 159475322) is 4-[4-[2,4-bis(trifluoromethyl)phenyl]-5-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,4-diphenylphenyl)isoindole-1,3-dione.

What is the SMILES notation for 4-[4-[2,4-bis(trifluoromethyl)phenyl]-5-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,4-diphenylphenyl)isoindole-1,3-dione?

The canonical SMILES for 4-[4-[2,4-bis(trifluoromethyl)phenyl]-5-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,4-diphenylphenyl)isoindole-1,3-dione is Cc1ccc(-c2cccc3c2c2c(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cccc2n3-c2cccc3c2C(=O)N(c2ccc(-c4ccccc4)cc2-c2ccccc2)C3=O)c(C)c1.

What is the InChIKey of 4-[4-[2,4-bis(trifluoromethyl)phenyl]-5-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,4-diphenylphenyl)isoindole-1,3-dione?

The InChIKey is IBDKHIGRAXRIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34F6N2O2/c1-31-22-25-37(32(2)28-31)39-16-9-19-45-48(39)49-40(38-26-24-36(53(55,56)57)30-43(38)54(58,59)60)17-10-20-46(49)61(45)47-21-11-18-41-50(47)52(64)62(51(41)63)44-27-23-35(33-12-5-3-6-13-33)29-42(44)34-14-7-4-8-15-34/h3-30H,1-2H3.

What are the key properties of 4-[4-[2,4-bis(trifluoromethyl)phenyl]-5-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,4-diphenylphenyl)isoindole-1,3-dione?

4-[4-[2,4-bis(trifluoromethyl)phenyl]-5-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,4-diphenylphenyl)isoindole-1,3-dione has a molecular weight of 856.87 g/mol, XLogP of 14.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2,4-bis(trifluoromethyl)phenyl]-5-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,4-diphenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 159475322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).