4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-(3,5-dimethylphenyl)carbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione

C54H34F6N2O2 — CID 157124041

About 4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-(3,5-dimethylphenyl)carbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione

4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-(3,5-dimethylphenyl)carbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione (PubChem CID 157124041) has the molecular formula C54H34F6N2O2 and a molecular weight of 856.87 g/mol. Its IUPAC name is 4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-(3,5-dimethylphenyl)carbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-(3,5-dimethylphenyl)carbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione
• PubChem CID: 157124041
• Molecular Formula: C54H34F6N2O2
• Molecular Weight: 856.87 g/mol
• Exact Mass: 856.25
• IUPAC Name: 4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-(3,5-dimethylphenyl)carbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione
• SMILES: Cc1cc(C)cc(-c2ccc3c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc4n(-c4cccc5c4C(=O)N(c4cccc(-c6ccccc6)c4-c4ccccc4)C5=O)c3c2)c1
• InChI: InChI=1S/C54H34F6N2O2/c1-31-23-32(2)25-37(24-31)35-19-21-42-43-22-20-36(38-26-39(53(55,56)57)30-40(27-38)54(58,59)60)29-48(43)61(47(42)28-35)46-18-10-16-44-50(46)52(64)62(51(44)63)45-17-9-15-41(33-11-5-3-6-12-33)49(45)34-13-7-4-8-14-34/h3-30H,1-2H3
• InChIKey: RFGHZNWYMYKGLC-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-[2-[3,5-bis(trifluoromethyl)phenyl]-7-(3,5-dimethylphenyl)carbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-(3,5-dimethylphenyl)carbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione (CID 157124041) is 4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-(3,5-dimethylphenyl)carbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-(3,5-dimethylphenyl)carbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-(3,5-dimethylphenyl)carbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione is Cc1cc(C)cc(-c2ccc3c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc4n(-c4cccc5c4C(=O)N(c4cccc(-c6ccccc6)c4-c4ccccc4)C5=O)c3c2)c1.

What is the InChIKey of 4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-(3,5-dimethylphenyl)carbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione?

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

What are the key properties of 4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-(3,5-dimethylphenyl)carbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione?

4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-(3,5-dimethylphenyl)carbazol-9-yl]-2-(2,3-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-[2-[3,5-bis(trifluoromethyl)phenyl]-7-(3,5-dimethylphenyl)carbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 157124041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).