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

C41H32INO6 — CID 5155140

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

6-(4-hydroxy-2-methoxyphenyl)-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5155140) has the molecular formula C41H32INO6 and a molecular weight of 761.61 g/mol. Its IUPAC name is 6-(4-hydroxy-2-methoxyphenyl)-2-(4-iodophenyl)-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-(4-hydroxy-2-methoxyphenyl)-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5155140
• Molecular Formula: C41H32INO6
• Molecular Weight: 761.61 g/mol
• Exact Mass: 761.13
• IUPAC Name: 6-(4-hydroxy-2-methoxyphenyl)-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(O)ccc1C1C2=CCC3C(=O)N(c4ccc(I)cc4)C(=O)C3C2CC2C(=O)C(c3ccccc3)=CC(=O)C21c1ccccc1
• InChI: InChI=1S/C41H32INO6/c1-49-34-20-27(44)16-17-29(34)37-28-18-19-30-36(40(48)43(39(30)47)26-14-12-25(42)13-15-26)32(28)21-33-38(46)31(23-8-4-2-5-9-23)22-35(45)41(33,37)24-10-6-3-7-11-24/h2-18,20,22,30,32-33,36-37,44H,19,21H2,1H3
• InChIKey: IGAJBGLDQCGQDH-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.61
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-2-methoxyphenyl)-2-(4-iodophenyl)-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-(4-hydroxy-2-methoxyphenyl)-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5155140) is 6-(4-hydroxy-2-methoxyphenyl)-2-(4-iodophenyl)-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-(4-hydroxy-2-methoxyphenyl)-2-(4-iodophenyl)-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-(4-hydroxy-2-methoxyphenyl)-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(O)ccc1C1C2=CCC3C(=O)N(c4ccc(I)cc4)C(=O)C3C2CC2C(=O)C(c3ccccc3)=CC(=O)C21c1ccccc1.

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

The InChIKey is IGAJBGLDQCGQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32INO6/c1-49-34-20-27(44)16-17-29(34)37-28-18-19-30-36(40(48)43(39(30)47)26-14-12-25(42)13-15-26)32(28)21-33-38(46)31(23-8-4-2-5-9-23)22-35(45)41(33,37)24-10-6-3-7-11-24/h2-18,20,22,30,32-33,36-37,44H,19,21H2,1H3.

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

6-(4-hydroxy-2-methoxyphenyl)-2-(4-iodophenyl)-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 761.61 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-hydroxy-2-methoxyphenyl)-2-(4-iodophenyl)-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 5155140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).