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

C34H28N4O11 — CID 3563479

About 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

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 (PubChem CID 3563479) has the molecular formula C34H28N4O11 and a molecular weight of 668.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 3563479
• Molecular Formula: C34H28N4O11
• Molecular Weight: 668.62 g/mol
• Exact Mass: 668.18
• IUPAC Name: 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
• SMILES: COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3C2CC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21
• InChI: InChI=1S/C34H28N4O11/c1-48-25-13-20(39)14-26(49-2)30(25)28-21-11-12-22-27(33(42)35(31(22)40)16-3-7-18(8-4-16)37(44)45)23(21)15-24-29(28)34(43)36(32(24)41)17-5-9-19(10-6-17)38(46)47/h3-11,13-14,22-24,27-29,39H,12,15H2,1-2H3
• InChIKey: IVHRGGJRSYAXSW-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 199.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.62
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3C2CC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21.

What is the InChIKey of 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?

The InChIKey is IVHRGGJRSYAXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O11/c1-48-25-13-20(39)14-26(49-2)30(25)28-21-11-12-22-27(33(42)35(31(22)40)16-3-7-18(8-4-16)37(44)45)23(21)15-24-29(28)34(43)36(32(24)41)17-5-9-19(10-6-17)38(46)47/h3-11,13-14,22-24,27-29,39H,12,15H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 668.62 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 3563479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).