6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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

C33H19Cl3F5N3O8 — CID 3583192

IUPAC6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)cc(Cl)c1O
InChIInChI=1S/C33H19Cl3F5N3O8/c1-52-18-8-11(7-17(34)27(18)45)20-14-5-6-15-19(29(47)42(28(15)46)12-3-2-4-13(9-12)44(50)51)16(14)10-32(35)30(48)43(31(49)33(20,32)36)26-24(40)22(38)21(37)23(39)25(26)41/h2-5,7-9,15-16,19-20,45H,6,10H2,1H3
InChIKeyMBXXWBXXIDXPTR-UHFFFAOYSA-N
MW786.88 g/mol
LogP6.43
Rot. Bonds5

About 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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

6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 3583192) has the molecular formula C33H19Cl3F5N3O8 and a molecular weight of 786.88 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 Name6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 CID3583192
Molecular FormulaC33H19Cl3F5N3O8
Molecular Weight786.88 g/mol
Exact Mass785.02
IUPAC Name6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)cc(Cl)c1O
InChIInChI=1S/C33H19Cl3F5N3O8/c1-52-18-8-11(7-17(34)27(18)45)20-14-5-6-15-19(29(47)42(28(15)46)12-3-2-4-13(9-12)44(50)51)16(14)10-32(35)30(48)43(31(49)33(20,32)36)26-24(40)22(38)21(37)23(39)25(26)41/h2-5,7-9,15-16,19-20,45H,6,10H2,1H3
InChIKeyMBXXWBXXIDXPTR-UHFFFAOYSA-N
XLogP6.43
TPSA147.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.88
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 with MolForge

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Related Compounds

6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-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 4075378
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646039
6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-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 4688594
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-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 6644291
6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-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 4170239
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-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 6645203
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-2-(4-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 4067068
6a,9a-dichloro-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 4151714
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-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 6645659
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(3-chloro-4-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 6646113
6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4287616
6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4121586

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 3583192) is 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 COc1cc(C2C3=CCC4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)cc(Cl)c1O.
What is the InChIKey of 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 MBXXWBXXIDXPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19Cl3F5N3O8/c1-52-18-8-11(7-17(34)27(18)45)20-14-5-6-15-19(29(47)42(28(15)46)12-3-2-4-13(9-12)44(50)51)16(14)10-32(35)30(48)43(31(49)33(20,32)36)26-24(40)22(38)21(37)23(39)25(26)41/h2-5,7-9,15-16,19-20,45H,6,10H2,1H3.
What are the key properties of 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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?
6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 786.88 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 3583192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).