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

C32H22Cl2FN3O7 — CID 4290735

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

6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4290735) has the molecular formula C32H22Cl2FN3O7 and a molecular weight of 650.45 g/mol. Its IUPAC name is 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-(4-nitrophenyl)-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-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4290735
• Molecular Formula: C32H22Cl2FN3O7
• Molecular Weight: 650.45 g/mol
• Exact Mass: 649.08
• IUPAC Name: 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3ccc(O)cc3)C2C(=O)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H22Cl2FN3O7/c33-31-15-24-22(13-14-23-25(24)28(41)36(27(23)40)18-7-9-20(10-8-18)38(44)45)26(16-1-11-21(39)12-2-16)32(31,34)30(43)37(29(31)42)19-5-3-17(35)4-6-19/h1-13,23-26,39H,14-15H2
• InChIKey: OOSQATRJKAHBCY-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 138.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.45
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-hydroxyphenyl)-2-(4-nitrophenyl)-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-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4290735) is 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-(4-nitrophenyl)-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-hydroxyphenyl)-2-(4-nitrophenyl)-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-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3ccc(O)cc3)C2C(=O)N1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is OOSQATRJKAHBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Cl2FN3O7/c33-31-15-24-22(13-14-23-25(24)28(41)36(27(23)40)18-7-9-20(10-8-18)38(44)45)26(16-1-11-21(39)12-2-16)32(31,34)30(43)37(29(31)42)19-5-3-17(35)4-6-19/h1-13,23-26,39H,14-15H2.

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

6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 650.45 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4290735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).