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

C39H26Cl2F5N3O6 — CID 6642775

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

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-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 6642775) has the molecular formula C39H26Cl2F5N3O6 and a molecular weight of 798.55 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-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: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-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: 6642775
• Molecular Formula: C39H26Cl2F5N3O6
• Molecular Weight: 798.55 g/mol
• Exact Mass: 797.11
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]23Cl)c(O)c1
• InChI: InChI=1S/C39H26Cl2F5N3O6/c1-55-20-11-12-22(25(50)15-20)27-21-13-14-23-26(35(52)48(34(23)51)19-9-7-18(8-10-19)47-17-5-3-2-4-6-17)24(21)16-38(40)36(53)49(37(54)39(27,38)41)33-31(45)29(43)28(42)30(44)32(33)46/h2-13,15,23-24,26-27,47,50H,14,16H2,1H3/t23-,24+,26-,27+,38+,39-/m0/s1
• InChIKey: JOEJEADLGYUKLY-GMMYJBEYSA-N
• XLogP: 7.61
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.55
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6642775) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]23Cl)c(O)c1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-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 JOEJEADLGYUKLY-GMMYJBEYSA-N. The full InChI is InChI=1S/C39H26Cl2F5N3O6/c1-55-20-11-12-22(25(50)15-20)27-21-13-14-23-26(35(52)48(34(23)51)19-9-7-18(8-10-19)47-17-5-3-2-4-6-17)24(21)16-38(40)36(53)49(37(54)39(27,38)41)33-31(45)29(43)28(42)30(44)32(33)46/h2-13,15,23-24,26-27,47,50H,14,16H2,1H3/t23-,24+,26-,27+,38+,39-/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-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 798.55 g/mol, XLogP of 7.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-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 6642775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).