6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C47H36N2O8 — CID 3627159

About 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3627159) has the molecular formula C47H36N2O8 and a molecular weight of 756.81 g/mol. Its IUPAC name is 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3627159
• Molecular Formula: C47H36N2O8
• Molecular Weight: 756.81 g/mol
• Exact Mass: 756.25
• IUPAC Name: 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C31)C2c1ccc(OCc2ccccc2)cc1O
• InChI: InChI=1S/C47H36N2O8/c50-40-24-33(57-27-28-10-4-1-5-11-28)20-21-35(40)43-34-22-23-36-42(46(54)48(45(36)53)31-16-18-32(19-17-31)49(55)56)38(34)25-39-44(52)37(29-12-6-2-7-13-29)26-41(51)47(39,43)30-14-8-3-9-15-30/h1-22,24,26,36,38-39,42-43,50H,23,25,27H2
• InChIKey: NAMMVJQDIYZLCU-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 144.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.81
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3627159) is 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C31)C2c1ccc(OCc2ccccc2)cc1O.

What is the InChIKey of 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is NAMMVJQDIYZLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N2O8/c50-40-24-33(57-27-28-10-4-1-5-11-28)20-21-35(40)43-34-22-23-36-42(46(54)48(45(36)53)31-16-18-32(19-17-31)49(55)56)38(34)25-39-44(52)37(29-12-6-2-7-13-29)26-41(51)47(39,43)30-14-8-3-9-15-30/h1-22,24,26,36,38-39,42-43,50H,23,25,27H2.

What are the key properties of 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 756.81 g/mol, XLogP of 7.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3627159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).