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

C32H24N4O9 — CID 4573940

About 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

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 (PubChem CID 4573940) has the molecular formula C32H24N4O9 and a molecular weight of 608.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 4573940
• Molecular Formula: C32H24N4O9
• Molecular Weight: 608.56 g/mol
• Exact Mass: 608.15
• IUPAC Name: 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
• SMILES: O=C1C2CC=C3C(CC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3c3ccccc3O)C2C(=O)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H24N4O9/c37-25-4-2-1-3-21(25)26-20-13-14-22-27(31(40)33(29(22)38)16-5-9-18(10-6-16)35(42)43)23(20)15-24-28(26)32(41)34(30(24)39)17-7-11-19(12-8-17)36(44)45/h1-13,22-24,26-28,37H,14-15H2
• InChIKey: CHRSHGXXTWFXGU-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 181.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.56
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C1C2CC=C3C(CC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3c3ccccc3O)C2C(=O)N1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 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?

The InChIKey is CHRSHGXXTWFXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O9/c37-25-4-2-1-3-21(25)26-20-13-14-22-27(31(40)33(29(22)38)16-5-9-18(10-6-16)35(42)43)23(20)15-24-28(26)32(41)34(30(24)39)17-7-11-19(12-8-17)36(44)45/h1-13,22-24,26-28,37H,14-15H2.

What are the key properties of 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?

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 has a molecular weight of 608.56 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 4573940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).