6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-ethenylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C41H30BrCl2F3N4O6 — CID 4078153

About 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-ethenylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-ethenylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4078153) has the molecular formula C41H30BrCl2F3N4O6 and a molecular weight of 882.52 g/mol. Its IUPAC name is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-ethenylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-ethenylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4078153
• Molecular Formula: C41H30BrCl2F3N4O6
• Molecular Weight: 882.52 g/mol
• Exact Mass: 880.07
• IUPAC Name: 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-ethenylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=Cc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ncc(C(F)(F)F)cc6Cl)C(=O)C5(c5ccc(Cl)cc5)C4c4cc(Br)c(O)c(OC)c4)C3C2=O)cc1
• InChI: InChI=1S/C41H30BrCl2F3N4O6/c1-3-19-4-10-24(11-5-19)50-36(53)26-13-12-25-27(32(26)38(50)55)17-28-37(54)51(49-35-30(44)16-22(18-48-35)41(45,46)47)39(56)40(28,21-6-8-23(43)9-7-21)33(25)20-14-29(42)34(52)31(15-20)57-2/h3-12,14-16,18,26-28,32-33,52H,1,13,17H2,2H3,(H,48,49)
• InChIKey: QQHFYQTWVCAGEY-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.52
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-ethenylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-ethenylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4078153) is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-ethenylphenyl)-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-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-ethenylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-ethenylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=Cc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ncc(C(F)(F)F)cc6Cl)C(=O)C5(c5ccc(Cl)cc5)C4c4cc(Br)c(O)c(OC)c4)C3C2=O)cc1.

What is the InChIKey of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-ethenylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is QQHFYQTWVCAGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30BrCl2F3N4O6/c1-3-19-4-10-24(11-5-19)50-36(53)26-13-12-25-27(32(26)38(50)55)17-28-37(54)51(49-35-30(44)16-22(18-48-35)41(45,46)47)39(56)40(28,21-6-8-23(43)9-7-21)33(25)20-14-29(42)34(52)31(15-20)57-2/h3-12,14-16,18,26-28,32-33,52H,1,13,17H2,2H3,(H,48,49).

What are the key properties of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-ethenylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-ethenylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 882.52 g/mol, XLogP of 8.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-ethenylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4078153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).