6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H24Br2N4O10 — CID 3500316

IUPAC6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)c(Br)c(Br)c1O
InChIInChI=1S/C33H24Br2N4O10/c1-49-23-13-21(27(34)28(35)29(23)40)24-18-10-11-19-25(32(43)36(30(19)41)14-2-6-16(7-3-14)38(45)46)20(18)12-22-26(24)33(44)37(31(22)42)15-4-8-17(9-5-15)39(47)48/h2-10,13,19-20,22,24-26,40H,11-12H2,1H3
InChIKeyXEBMUBSFZMMEHL-UHFFFAOYSA-N
MW796.38 g/mol
LogP5.79
Rot. Bonds6

About 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3500316) has the molecular formula C33H24Br2N4O10 and a molecular weight of 796.38 g/mol. Its IUPAC name is 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3500316
Molecular FormulaC33H24Br2N4O10
Molecular Weight796.38 g/mol
Exact Mass793.99
IUPAC Name6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)c(Br)c(Br)c1O
InChIInChI=1S/C33H24Br2N4O10/c1-49-23-13-21(27(34)28(35)29(23)40)24-18-10-11-19-25(32(43)36(30(19)41)14-2-6-16(7-3-14)38(45)46)20(18)12-22-26(24)33(44)37(31(22)42)15-4-8-17(9-5-15)39(47)48/h2-10,13,19-20,22,24-26,40H,11-12H2,1H3
InChIKeyXEBMUBSFZMMEHL-UHFFFAOYSA-N
XLogP5.79
TPSA190.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.38
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3702438
2,8-bis(4-benzoylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4125804
6-(4-hydroxy-2,6-dimethoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3563479
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638302
6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dihydroxy-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5045415
6-(2-hydroxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4573940
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,8-bis(3-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638833
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638530
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638888
6-(4-hydroxy-3-methoxyphenyl)-2,8-bis(3-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3336942
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-dicyclohexyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638896
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637847

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3500316) is 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)c(Br)c(Br)c1O.
What is the InChIKey of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is XEBMUBSFZMMEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Br2N4O10/c1-49-23-13-21(27(34)28(35)29(23)40)24-18-10-11-19-25(32(43)36(30(19)41)14-2-6-16(7-3-14)38(45)46)20(18)12-22-26(24)33(44)37(31(22)42)15-4-8-17(9-5-15)39(47)48/h2-10,13,19-20,22,24-26,40H,11-12H2,1H3.
What are the key properties of 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 796.38 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3500316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).