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

C35H19Cl2F11N2O6 — CID 4170236

About 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-(2-hydroxy-5-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 4170236) has the molecular formula C35H19Cl2F11N2O6 and a molecular weight of 843.43 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-(2-hydroxy-5-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: 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-(2-hydroxy-5-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: 4170236
• Molecular Formula: C35H19Cl2F11N2O6
• Molecular Weight: 843.43 g/mol
• Exact Mass: 842.04
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-(2-hydroxy-5-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(O)c(C2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)c1
• InChI: InChI=1S/C35H19Cl2F11N2O6/c1-56-14-2-5-19(51)17(9-14)21-15-3-4-16-20(29(53)49(28(16)52)13-7-11(34(43,44)45)6-12(8-13)35(46,47)48)18(15)10-32(36)30(54)50(31(55)33(21,32)37)27-25(41)23(39)22(38)24(40)26(27)42/h2-3,5-9,16,18,20-21,51H,4,10H2,1H3
• InChIKey: DESJBGPPMZKXMP-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.43
LogP ≤ 5	7.90
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 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-(2-hydroxy-5-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 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-(2-hydroxy-5-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 4170236) is 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-(2-hydroxy-5-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 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-(2-hydroxy-5-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 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-(2-hydroxy-5-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(O)c(C2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-(2-hydroxy-5-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 DESJBGPPMZKXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H19Cl2F11N2O6/c1-56-14-2-5-19(51)17(9-14)21-15-3-4-16-20(29(53)49(28(16)52)13-7-11(34(43,44)45)6-12(8-13)35(46,47)48)18(15)10-32(36)30(54)50(31(55)33(21,32)37)27-25(41)23(39)22(38)24(40)26(27)42/h2-3,5-9,16,18,20-21,51H,4,10H2,1H3.

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

2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-(2-hydroxy-5-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 843.43 g/mol, XLogP of 7.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-(2-hydroxy-5-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 4170236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).