(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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

C36H20Cl2F5N3O7 — CID 6647939

About (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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 6647939) has the molecular formula C36H20Cl2F5N3O7 and a molecular weight of 772.47 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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: (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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: 6647939
• Molecular Formula: C36H20Cl2F5N3O7
• Molecular Weight: 772.47 g/mol
• Exact Mass: 771.06
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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: 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)c3ccccc23)C(=O)N1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C36H20Cl2F5N3O7/c37-35-13-21-19(8-9-20-23(21)32(49)44(31(20)48)14-4-3-5-15(12-14)46(52)53)24(18-10-11-22(47)17-7-2-1-6-16(17)18)36(35,38)34(51)45(33(35)50)30-28(42)26(40)25(39)27(41)29(30)43/h1-8,10-12,20-21,23-24,47H,9,13H2/t20-,21+,23-,24-,35+,36-/m0/s1
• InChIKey: XUQXEDOCSMGZKW-HTVCJVMKSA-N
• XLogP: 6.92
• TPSA: 138.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.47
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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 6647939) is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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 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)c3ccccc23)C(=O)N1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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 XUQXEDOCSMGZKW-HTVCJVMKSA-N. The full InChI is InChI=1S/C36H20Cl2F5N3O7/c37-35-13-21-19(8-9-20-23(21)32(49)44(31(20)48)14-4-3-5-15(12-14)46(52)53)24(18-10-11-22(47)17-7-2-1-6-16(17)18)36(35,38)34(51)45(33(35)50)30-28(42)26(40)25(39)27(41)29(30)43/h1-8,10-12,20-21,23-24,47H,9,13H2/t20-,21+,23-,24-,35+,36-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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?

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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 772.47 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-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 6647939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).