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

C39H31Cl2F5N2O6 — CID 4534484

About 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-2-cyclohexyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-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 4534484) has the molecular formula C39H31Cl2F5N2O6 and a molecular weight of 789.58 g/mol. Its IUPAC name is 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-2-cyclohexyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-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: 4534484
• Molecular Formula: C39H31Cl2F5N2O6
• Molecular Weight: 789.58 g/mol
• Exact Mass: 788.15
• IUPAC Name: 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3ccc(OCc4ccccc4)cc3O)C2C(=O)N1C1CCCCC1
• InChI: InChI=1S/C39H31Cl2F5N2O6/c40-38-16-24-21(13-14-23-26(24)35(51)47(34(23)50)19-9-5-2-6-10-19)27(22-12-11-20(15-25(22)49)54-17-18-7-3-1-4-8-18)39(38,41)37(53)48(36(38)52)33-31(45)29(43)28(42)30(44)32(33)46/h1,3-4,7-8,11-13,15,19,23-24,26-27,49H,2,5-6,9-10,14,16-17H2
• InChIKey: DIKQEMSDUHDTPI-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.58
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-2-cyclohexyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4534484) is 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-2-cyclohexyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-2-cyclohexyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3ccc(OCc4ccccc4)cc3O)C2C(=O)N1C1CCCCC1.

What is the InChIKey of 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-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 DIKQEMSDUHDTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31Cl2F5N2O6/c40-38-16-24-21(13-14-23-26(24)35(51)47(34(23)50)19-9-5-2-6-10-19)27(22-12-11-20(15-25(22)49)54-17-18-7-3-1-4-8-18)39(38,41)37(53)48(36(38)52)33-31(45)29(43)28(42)30(44)32(33)46/h1,3-4,7-8,11-13,15,19,23-24,26-27,49H,2,5-6,9-10,14,16-17H2.

What are the key properties of 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-2-cyclohexyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-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 789.58 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-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 4534484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).