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

C40H34BrN3O5 — CID 4231755

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

2-benzyl-6-(5-bromo-2-hydroxyphenyl)-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 4231755) has the molecular formula C40H34BrN3O5 and a molecular weight of 716.63 g/mol. Its IUPAC name is 2-benzyl-6-(5-bromo-2-hydroxyphenyl)-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: 2-benzyl-6-(5-bromo-2-hydroxyphenyl)-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: 4231755
• Molecular Formula: C40H34BrN3O5
• Molecular Weight: 716.63 g/mol
• Exact Mass: 715.17
• IUPAC Name: 2-benzyl-6-(5-bromo-2-hydroxyphenyl)-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(Cc6ccccc6)C(=O)C54)C(c4cc(Br)ccc4O)C3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C40H34BrN3O5/c1-23-12-15-27(16-13-23)42-44-37(47)32-21-30-28(17-18-29-34(30)38(48)43(36(29)46)22-24-8-4-2-5-9-24)35(31-20-26(41)14-19-33(31)45)40(32,39(44)49)25-10-6-3-7-11-25/h2-17,19-20,29-30,32,34-35,42,45H,18,21-22H2,1H3
• InChIKey: QKSGQVABRGPRHI-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.63
LogP ≤ 5	6.65
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-benzyl-6-(5-bromo-2-hydroxyphenyl)-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 2-benzyl-6-(5-bromo-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4231755) is 2-benzyl-6-(5-bromo-2-hydroxyphenyl)-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 2-benzyl-6-(5-bromo-2-hydroxyphenyl)-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 2-benzyl-6-(5-bromo-2-hydroxyphenyl)-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(Cc6ccccc6)C(=O)C54)C(c4cc(Br)ccc4O)C3(c3ccccc3)C2=O)cc1.

What is the InChIKey of 2-benzyl-6-(5-bromo-2-hydroxyphenyl)-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 QKSGQVABRGPRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34BrN3O5/c1-23-12-15-27(16-13-23)42-44-37(47)32-21-30-28(17-18-29-34(30)38(48)43(36(29)46)22-24-8-4-2-5-9-24)35(31-20-26(41)14-19-33(31)45)40(32,39(44)49)25-10-6-3-7-11-25/h2-17,19-20,29-30,32,34-35,42,45H,18,21-22H2,1H3.

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

2-benzyl-6-(5-bromo-2-hydroxyphenyl)-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 716.63 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-6-(5-bromo-2-hydroxyphenyl)-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 4231755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).