6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C36H24Cl3F5N2O5 — CID 3541481

About 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 3541481) has the molecular formula C36H24Cl3F5N2O5 and a molecular weight of 765.95 g/mol. Its IUPAC name is 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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: 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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: 3541481
• Molecular Formula: C36H24Cl3F5N2O5
• Molecular Weight: 765.95 g/mol
• Exact Mass: 764.07
• IUPAC Name: 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=CCc1cccc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)c1O
• InChI: InChI=1S/C36H24Cl3F5N2O5/c1-3-5-15-6-4-7-19(30(15)47)23-17-10-11-18-22(32(49)45(31(18)48)16-9-8-14(2)21(37)12-16)20(17)13-35(38)33(50)46(34(51)36(23,35)39)29-27(43)25(41)24(40)26(42)28(29)44/h3-4,6-10,12,18,20,22-23,47H,1,5,11,13H2,2H3
• InChIKey: SRQBASVPIFHBGE-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.95
LogP ≤ 5	7.55
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 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3541481) is 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=CCc1cccc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)c1O.

What is the InChIKey of 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 SRQBASVPIFHBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Cl3F5N2O5/c1-3-5-15-6-4-7-19(30(15)47)23-17-10-11-18-22(32(49)45(31(18)48)16-9-8-14(2)21(37)12-16)20(17)13-35(38)33(50)46(34(51)36(23,35)39)29-27(43)25(41)24(40)26(42)28(29)44/h3-4,6-10,12,18,20,22-23,47H,1,5,11,13H2,2H3.

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

6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 765.95 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-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 3541481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).