6-(5-bromo-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C32H25BrN2O5 — CID 4145294

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

6-(5-bromo-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4145294) has the molecular formula C32H25BrN2O5 and a molecular weight of 597.47 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(5-bromo-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4145294
• Molecular Formula: C32H25BrN2O5
• Molecular Weight: 597.47 g/mol
• Exact Mass: 596.09
• IUPAC Name: 6-(5-bromo-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4C(=O)N(c5ccccc5)C(=O)C4C3c3cc(Br)ccc3O)C2C(=O)N1c1ccccc1
• InChI: InChI=1S/C32H25BrN2O5/c33-17-11-14-25(36)23(15-17)26-20-12-13-21-27(31(39)34(29(21)37)18-7-3-1-4-8-18)22(20)16-24-28(26)32(40)35(30(24)38)19-9-5-2-6-10-19/h1-12,14-15,21-22,24,26-28,36H,13,16H2
• InChIKey: NXICSCHDDPQWJX-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.47
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 6-(5-bromo-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4145294) is 6-(5-bromo-2-hydroxyphenyl)-2,8-diphenyl-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-(5-bromo-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(5-bromo-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4C(=O)N(c5ccccc5)C(=O)C4C3c3cc(Br)ccc3O)C2C(=O)N1c1ccccc1.

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

The InChIKey is NXICSCHDDPQWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrN2O5/c33-17-11-14-25(36)23(15-17)26-20-12-13-21-27(31(39)34(29(21)37)18-7-3-1-4-8-18)22(20)16-24-28(26)32(40)35(30(24)38)19-9-5-2-6-10-19/h1-12,14-15,21-22,24,26-28,36H,13,16H2.

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

6-(5-bromo-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 597.47 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4145294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).