6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H27Cl2FN2O5 — CID 4071961

About 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4071961) has the molecular formula C34H27Cl2FN2O5 and a molecular weight of 633.50 g/mol. Its IUPAC name is 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4071961
• Molecular Formula: C34H27Cl2FN2O5
• Molecular Weight: 633.50 g/mol
• Exact Mass: 632.13
• IUPAC Name: 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cc(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)cc(C)c1O
• InChI: InChI=1S/C34H27Cl2FN2O5/c1-17-14-19(15-18(2)28(17)40)27-23-12-13-24-26(30(42)38(29(24)41)21-6-4-3-5-7-21)25(23)16-33(35)31(43)39(32(44)34(27,33)36)22-10-8-20(37)9-11-22/h3-12,14-15,24-27,40H,13,16H2,1-2H3
• InChIKey: RWIDPWRETCGDIJ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.50
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4071961) is 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)cc(C)c1O.

What is the InChIKey of 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is RWIDPWRETCGDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2FN2O5/c1-17-14-19(15-18(2)28(17)40)27-23-12-13-24-26(30(42)38(29(24)41)21-6-4-3-5-7-21)25(23)16-33(35)31(43)39(32(44)34(27,33)36)22-10-8-20(37)9-11-22/h3-12,14-15,24-27,40H,13,16H2,1-2H3.

What are the key properties of 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 633.50 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4071961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).