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

C33H20BrCl2F5N2O5 — CID 3428460

IUPAC2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1cccc(C2C3=CCC4C(=O)N(c5ccc(Br)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)c1O
InChIInChI=1S/C33H20BrCl2F5N2O5/c1-12-3-2-4-17(27(12)44)20-15-9-10-16-19(29(46)42(28(16)45)14-7-5-13(34)6-8-14)18(15)11-32(35)30(47)43(31(48)33(20,32)36)26-24(40)22(38)21(37)23(39)25(26)41/h2-9,16,18-20,44H,10-11H2,1H3
InChIKeyKUXCSLOAXQQCCY-UHFFFAOYSA-N
MW770.33 g/mol
LogP6.93
Rot. Bonds3

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

2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-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 3428460) has the molecular formula C33H20BrCl2F5N2O5 and a molecular weight of 770.33 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-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 Name2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3428460
Molecular FormulaC33H20BrCl2F5N2O5
Molecular Weight770.33 g/mol
Exact Mass767.99
IUPAC Name2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1cccc(C2C3=CCC4C(=O)N(c5ccc(Br)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)c1O
InChIInChI=1S/C33H20BrCl2F5N2O5/c1-12-3-2-4-17(27(12)44)20-15-9-10-16-19(29(46)42(28(16)45)14-7-5-13(34)6-8-14)18(15)11-32(35)30(47)43(31(48)33(20,32)36)26-24(40)22(38)21(37)23(39)25(26)41/h2-9,16,18-20,44H,10-11H2,1H3
InChIKeyKUXCSLOAXQQCCY-UHFFFAOYSA-N
XLogP6.93
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.33
LogP ≤ 56.93
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 2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4287455
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643687
6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3271753
3-[6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4598179
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643662
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a,9a-dichloro-6-[2-(2-hydroxyethoxy)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 6647321
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643679
6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4621816
6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxy-3-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 5047354
2-(4-bromophenyl)-6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4126316
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643656
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-2-(4-ethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643058

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-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-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3428460) is 2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-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-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-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-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cccc(C2C3=CCC4C(=O)N(c5ccc(Br)cc5)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 2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-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 KUXCSLOAXQQCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20BrCl2F5N2O5/c1-12-3-2-4-17(27(12)44)20-15-9-10-16-19(29(46)42(28(16)45)14-7-5-13(34)6-8-14)18(15)11-32(35)30(47)43(31(48)33(20,32)36)26-24(40)22(38)21(37)23(39)25(26)41/h2-9,16,18-20,44H,10-11H2,1H3.
What are the key properties of 2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-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 770.33 g/mol, XLogP of 6.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-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 3428460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).