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

C32H17Cl4F5N2O5 — CID 4179489

IUPAC6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC=C3C(CC4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3ccc(O)cc3Cl)C2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C32H17Cl4F5N2O5/c33-11-1-3-12(4-2-11)42-27(45)16-8-7-14-17(19(16)28(42)46)10-31(35)29(47)43(26-24(40)22(38)21(37)23(39)25(26)41)30(48)32(31,36)20(14)15-6-5-13(44)9-18(15)34/h1-7,9,16-17,19-20,44H,8,10H2
InChIKeyIAPQJODLHHTASN-UHFFFAOYSA-N
MW746.30 g/mol
LogP7.16
Rot. Bonds3

About 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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 4179489) has the molecular formula C32H17Cl4F5N2O5 and a molecular weight of 746.30 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4179489
Molecular FormulaC32H17Cl4F5N2O5
Molecular Weight746.30 g/mol
Exact Mass743.98
IUPAC Name6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC=C3C(CC4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3ccc(O)cc3Cl)C2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C32H17Cl4F5N2O5/c33-11-1-3-12(4-2-11)42-27(45)16-8-7-14-17(19(16)28(42)46)10-31(35)29(47)43(26-24(40)22(38)21(37)23(39)25(26)41)30(48)32(31,36)20(14)15-6-5-13(44)9-18(15)34/h1-7,9,16-17,19-20,44H,8,10H2
InChIKeyIAPQJODLHHTASN-UHFFFAOYSA-N
XLogP7.16
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.30
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645040
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645048
(3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645036
6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5189158
6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-8-(4-fluorophenyl)-2-(4-iodophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3639580
6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
CID 4120622
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-chlorophenyl)-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 6643368
6a,9a-dichloro-2-(4-chlorophenyl)-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 4594776
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644997
2-benzyl-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5045541
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a,9a-dichloro-6-(4-hydroxy-2-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 6645504
2-(4-acetylphenyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5222570

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4179489) is 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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=C1C2CC=C3C(CC4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3ccc(O)cc3Cl)C2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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 IAPQJODLHHTASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17Cl4F5N2O5/c33-11-1-3-12(4-2-11)42-27(45)16-8-7-14-17(19(16)28(42)46)10-31(35)29(47)43(26-24(40)22(38)21(37)23(39)25(26)41)30(48)32(31,36)20(14)15-6-5-13(44)9-18(15)34/h1-7,9,16-17,19-20,44H,8,10H2.
What are the key properties of 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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 746.30 g/mol, XLogP of 7.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-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 4179489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).