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

C45H37BrN4O6 — CID 4139409

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

2,8-bis(4-anilinophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4139409) has the molecular formula C45H37BrN4O6 and a molecular weight of 809.72 g/mol. Its IUPAC name is 2,8-bis(4-anilinophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2,8-bis(4-anilinophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4139409
• Molecular Formula: C45H37BrN4O6
• Molecular Weight: 809.72 g/mol
• Exact Mass: 808.19
• IUPAC Name: 2,8-bis(4-anilinophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)C32)cc(Br)c1O
• InChI: InChI=1S/C45H37BrN4O6/c1-56-37-23-25(22-36(46)41(37)51)38-32-20-21-33-39(44(54)49(42(33)52)30-16-12-28(13-17-30)47-26-8-4-2-5-9-26)34(32)24-35-40(38)45(55)50(43(35)53)31-18-14-29(15-19-31)48-27-10-6-3-7-11-27/h2-20,22-23,33-35,38-40,47-48,51H,21,24H2,1H3
• InChIKey: VONOOJOOBLYRKH-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.72
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2,8-bis(4-anilinophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4139409) is 2,8-bis(4-anilinophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2,8-bis(4-anilinophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2,8-bis(4-anilinophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-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(Nc6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)C32)cc(Br)c1O.

What is the InChIKey of 2,8-bis(4-anilinophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is VONOOJOOBLYRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37BrN4O6/c1-56-37-23-25(22-36(46)41(37)51)38-32-20-21-33-39(44(54)49(42(33)52)30-16-12-28(13-17-30)47-26-8-4-2-5-9-26)34(32)24-35-40(38)45(55)50(43(35)53)31-18-14-29(15-19-31)48-27-10-6-3-7-11-27/h2-20,22-23,33-35,38-40,47-48,51H,21,24H2,1H3.

What are the key properties of 2,8-bis(4-anilinophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2,8-bis(4-anilinophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 809.72 g/mol, XLogP of 8.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis(4-anilinophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4139409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).