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

C32H17Cl4F5N2O5 — CID 6645040

About (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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 6645040) has the molecular formula C32H17Cl4F5N2O5 and a molecular weight of 746.30 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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: 6645040
• Molecular Formula: C32H17Cl4F5N2O5
• Molecular Weight: 746.30 g/mol
• Exact Mass: 743.98
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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=C1[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)cc2Cl)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C32H17Cl4F5N2O5/c33-11-1-3-12(4-2-11)42-27(45)16-8-7-14-17(19(16)28(42)46)10-31(35)29(47)43(26-24(40)22(38)21(37)23(39)25(26)41)30(48)32(31,36)20(14)15-6-5-13(44)9-18(15)34/h1-7,9,16-17,19-20,44H,8,10H2/t16-,17+,19-,20+,31+,32-/m0/s1
• InChIKey: IAPQJODLHHTASN-FCTDUZBGSA-N
• XLogP: 7.16
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.30
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6645040) is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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=C1[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)cc2Cl)C(=O)N1c1ccc(Cl)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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 IAPQJODLHHTASN-FCTDUZBGSA-N. The full InChI is InChI=1S/C32H17Cl4F5N2O5/c33-11-1-3-12(4-2-11)42-27(45)16-8-7-14-17(19(16)28(42)46)10-31(35)29(47)43(26-24(40)22(38)21(37)23(39)25(26)41)30(48)32(31,36)20(14)15-6-5-13(44)9-18(15)34/h1-7,9,16-17,19-20,44H,8,10H2/t16-,17+,19-,20+,31+,32-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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 746.30 g/mol, XLogP of 7.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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 6645040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).