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

C47H38N2O6 — CID 3483452

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

2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3483452) has the molecular formula C47H38N2O6 and a molecular weight of 726.83 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-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: 2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3483452
• Molecular Formula: C47H38N2O6
• Molecular Weight: 726.83 g/mol
• Exact Mass: 726.27
• IUPAC Name: 2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cccc(O)c1C1C2=CCC3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)C3C2CC2C(=O)C(c3ccccc3)=CC(=O)C21c1ccccc1
• InChI: InChI=1S/C47H38N2O6/c1-55-39-19-11-18-38(50)42(39)43-33-24-25-34-41(46(54)49(45(34)53)32-22-20-31(21-23-32)48-30-16-9-4-10-17-30)36(33)26-37-44(52)35(28-12-5-2-6-13-28)27-40(51)47(37,43)29-14-7-3-8-15-29/h2-24,27,34,36-37,41,43,48,50H,25-26H2,1H3
• InChIKey: FJVKCGPFFVAZDK-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.83
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-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 2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3483452) is 2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-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 2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-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 2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cccc(O)c1C1C2=CCC3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)C3C2CC2C(=O)C(c3ccccc3)=CC(=O)C21c1ccccc1.

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

The InChIKey is FJVKCGPFFVAZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N2O6/c1-55-39-19-11-18-38(50)42(39)43-33-24-25-34-41(46(54)49(45(34)53)32-22-20-31(21-23-32)48-30-16-9-4-10-17-30)36(33)26-37-44(52)35(28-12-5-2-6-13-28)27-40(51)47(37,43)29-14-7-3-8-15-29/h2-24,27,34,36-37,41,43,48,50H,25-26H2,1H3.

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

2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-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 726.83 g/mol, XLogP of 8.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-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 3483452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).