6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C40H34IN3O5 — CID 4199933

About 6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4199933) has the molecular formula C40H34IN3O5 and a molecular weight of 763.63 g/mol. Its IUPAC name is 6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4199933
• Molecular Formula: C40H34IN3O5
• Molecular Weight: 763.63 g/mol
• Exact Mass: 763.15
• IUPAC Name: 6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(c6ccc(I)cc6)C(=O)C54)C(c4ccc(O)c(C)c4)C3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C40H34IN3O5/c1-22-8-13-27(14-9-22)42-44-37(47)32-21-31-29(17-18-30-34(31)38(48)43(36(30)46)28-15-11-26(41)12-16-28)35(24-10-19-33(45)23(2)20-24)40(32,39(44)49)25-6-4-3-5-7-25/h3-17,19-20,30-32,34-35,42,45H,18,21H2,1-2H3
• InChIKey: AVTWYABNIXBANA-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.63
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
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-3-methylphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4199933) is 6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(c6ccc(I)cc6)C(=O)C54)C(c4ccc(O)c(C)c4)C3(c3ccccc3)C2=O)cc1.

What is the InChIKey of 6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is AVTWYABNIXBANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34IN3O5/c1-22-8-13-27(14-9-22)42-44-37(47)32-21-31-29(17-18-30-34(31)38(48)43(36(30)46)28-15-11-26(41)12-16-28)35(24-10-19-33(45)23(2)20-24)40(32,39(44)49)25-6-4-3-5-7-25/h3-17,19-20,30-32,34-35,42,45H,18,21H2,1-2H3.

What are the key properties of 6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 763.63 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4199933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).