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

C46H36N2O5 — CID 5067473

About 2-(4-anilinophenyl)-6-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5067473) has the molecular formula C46H36N2O5 and a molecular weight of 696.80 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-6-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5067473
• Molecular Formula: C46H36N2O5
• Molecular Weight: 696.80 g/mol
• Exact Mass: 696.26
• IUPAC Name: 2-(4-anilinophenyl)-6-(4-hydroxyphenyl)-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(Nc5ccccc5)cc4)C(=O)C31)C2c1ccc(O)cc1
• InChI: InChI=1S/C46H36N2O5/c49-34-22-16-29(17-23-34)42-35-24-25-36-41(45(53)48(44(36)52)33-20-18-32(19-21-33)47-31-14-8-3-9-15-31)38(35)26-39-43(51)37(28-10-4-1-5-11-28)27-40(50)46(39,42)30-12-6-2-7-13-30/h1-24,27,36,38-39,41-42,47,49H,25-26H2
• InChIKey: BGZMVUOILXDSID-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.80
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5067473) is 2-(4-anilinophenyl)-6-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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(Nc5ccccc5)cc4)C(=O)C31)C2c1ccc(O)cc1.

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

The InChIKey is BGZMVUOILXDSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2O5/c49-34-22-16-29(17-23-34)42-35-24-25-36-41(45(53)48(44(36)52)33-20-18-32(19-21-33)47-31-14-8-3-9-15-31)38(35)26-39-43(51)37(28-10-4-1-5-11-28)27-40(50)46(39,42)30-12-6-2-7-13-30/h1-24,27,36,38-39,41-42,47,49H,25-26H2.

What are the key properties of 2-(4-anilinophenyl)-6-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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 696.80 g/mol, XLogP of 8.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinophenyl)-6-(4-hydroxyphenyl)-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 5067473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).