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

C29H18BrCl3F6N2O5 — CID 6644922

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

(3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6644922) has the molecular formula C29H18BrCl3F6N2O5 and a molecular weight of 774.72 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6644922
• Molecular Formula: C29H18BrCl3F6N2O5
• Molecular Weight: 774.72 g/mol
• Exact Mass: 771.94
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-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(CBr)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)cc2Cl)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H18BrCl3F6N2O5/c30-10-40-24(45)26(32)9-18-15(21(27(26,33)25(40)46)16-2-1-14(42)8-19(16)31)3-4-17-20(18)23(44)41(22(17)43)13-6-11(28(34,35)36)5-12(7-13)29(37,38)39/h1-3,5-8,17-18,20-21,42H,4,9-10H2/t17-,18+,20-,21+,26+,27-/m0/s1
• InChIKey: HDKRKOORGWIHSB-REQAZGLCSA-N
• XLogP: 7.00
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.72
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-[3,5-bis(trifluoromethyl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6644922) is (3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-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(CBr)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)cc2Cl)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is HDKRKOORGWIHSB-REQAZGLCSA-N. The full InChI is InChI=1S/C29H18BrCl3F6N2O5/c30-10-40-24(45)26(32)9-18-15(21(27(26,33)25(40)46)16-2-1-14(42)8-19(16)31)3-4-17-20(18)23(44)41(22(17)43)13-6-11(28(34,35)36)5-12(7-13)29(37,38)39/h1-3,5-8,17-18,20-21,42H,4,9-10H2/t17-,18+,20-,21+,26+,27-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 774.72 g/mol, XLogP of 7.00, 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)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6644922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).