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

C33H20Cl2F5N3O8 — CID 4688594

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

6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4688594) has the molecular formula C33H20Cl2F5N3O8 and a molecular weight of 752.43 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4688594
• Molecular Formula: C33H20Cl2F5N3O8
• Molecular Weight: 752.43 g/mol
• Exact Mass: 751.05
• IUPAC Name: 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cccc(O)c1C1C2=CCC3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3C2CC2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)C12Cl
• InChI: InChI=1S/C33H20Cl2F5N3O8/c1-51-18-7-3-6-17(44)20(18)21-14-8-9-15-19(29(46)41(28(15)45)12-4-2-5-13(10-12)43(49)50)16(14)11-32(34)30(47)42(31(48)33(21,32)35)27-25(39)23(37)22(36)24(38)26(27)40/h2-8,10,15-16,19,21,44H,9,11H2,1H3
• InChIKey: YIFVVVUVNWGVGG-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 147.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.43
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4688594) is 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-6-(2-hydroxy-6-methoxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cccc(O)c1C1C2=CCC3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3C2CC2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)C12Cl.

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

The InChIKey is YIFVVVUVNWGVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20Cl2F5N3O8/c1-51-18-7-3-6-17(44)20(18)21-14-8-9-15-19(29(46)41(28(15)45)12-4-2-5-13(10-12)43(49)50)16(14)11-32(34)30(47)42(31(48)33(21,32)35)27-25(39)23(37)22(36)24(38)26(27)40/h2-8,10,15-16,19,21,44H,9,11H2,1H3.

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

6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 752.43 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4688594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).