2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C32H32Br2N2O6 — CID 4668626

About 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4668626) has the molecular formula C32H32Br2N2O6 and a molecular weight of 700.42 g/mol. Its IUPAC name is 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4668626
• Molecular Formula: C32H32Br2N2O6
• Molecular Weight: 700.42 g/mol
• Exact Mass: 698.06
• IUPAC Name: 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(C(C)(C)C)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c(Br)c(Br)c1O
• InChI: InChI=1S/C32H32Br2N2O6/c1-31(2,3)36-27(38)17-12-11-16-18(22(17)29(36)40)13-20-28(39)35(15-9-7-6-8-10-15)30(41)32(20,4)23(16)19-14-21(42-5)26(37)25(34)24(19)33/h6-11,14,17-18,20,22-23,37H,12-13H2,1-5H3
• InChIKey: JZKNQRKHUKCUIL-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.42
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4668626) is 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(C(C)(C)C)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c(Br)c(Br)c1O.

What is the InChIKey of 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is JZKNQRKHUKCUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Br2N2O6/c1-31(2,3)36-27(38)17-12-11-16-18(22(17)29(36)40)13-20-28(39)35(15-9-7-6-8-10-15)30(41)32(20,4)23(16)19-14-21(42-5)26(37)25(34)24(19)33/h6-11,14,17-18,20,22-23,37H,12-13H2,1-5H3.

What are the key properties of 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 700.42 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4668626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).