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

C36H33ClN2O5 — CID 4998284

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

2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4998284) has the molecular formula C36H33ClN2O5 and a molecular weight of 609.12 g/mol. Its IUPAC name is 2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-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-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4998284
• Molecular Formula: C36H33ClN2O5
• Molecular Weight: 609.12 g/mol
• Exact Mass: 608.21
• IUPAC Name: 2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC(C)(C)N1C(=O)C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccc(O)cc3)C2C1=O
• InChI: InChI=1S/C36H33ClN2O5/c1-35(2,3)39-31(41)26-17-16-25-27(29(26)33(39)43)19-28-32(42)38(23-11-7-10-22(37)18-23)34(44)36(28,21-8-5-4-6-9-21)30(25)20-12-14-24(40)15-13-20/h4-16,18,26-30,40H,17,19H2,1-3H3
• InChIKey: FPDHCKIOKDWHHG-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.12
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-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-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4998284) is 2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-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-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-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-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC(C)(C)N1C(=O)C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccc(O)cc3)C2C1=O.

What is the InChIKey of 2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is FPDHCKIOKDWHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClN2O5/c1-35(2,3)39-31(41)26-17-16-25-27(29(26)33(39)43)19-28-32(42)38(23-11-7-10-22(37)18-23)34(44)36(28,21-8-5-4-6-9-21)30(25)20-12-14-24(40)15-13-20/h4-16,18,26-30,40H,17,19H2,1-3H3.

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

2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-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 609.12 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-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 4998284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).