8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H35BrCl2N2O8 — CID 4150812

About 8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4150812) has the molecular formula C39H35BrCl2N2O8 and a molecular weight of 810.52 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4150812
• Molecular Formula: C39H35BrCl2N2O8
• Molecular Weight: 810.52 g/mol
• Exact Mass: 808.10
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(CC6(Cl)C(=O)N(CBr)C(=O)C6(Cl)C5c5ccccc5OCCO)C4C3=O)cc2)c1
• InChI: InChI=1S/C39H35BrCl2N2O8/c1-50-25-13-16-30(51-2)23(19-25)10-7-22-8-11-24(12-9-22)44-34(46)28-15-14-26-29(32(28)35(44)47)20-38(41)36(48)43(21-40)37(49)39(38,42)33(26)27-5-3-4-6-31(27)52-18-17-45/h3-14,16,19,28-29,32-33,45H,15,17-18,20-21H2,1-2H3
• InChIKey: COKACFSVLJOMNY-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.52
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4150812) is 8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(CC6(Cl)C(=O)N(CBr)C(=O)C6(Cl)C5c5ccccc5OCCO)C4C3=O)cc2)c1.

What is the InChIKey of 8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is COKACFSVLJOMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35BrCl2N2O8/c1-50-25-13-16-30(51-2)23(19-25)10-7-22-8-11-24(12-9-22)44-34(46)28-15-14-26-29(32(28)35(44)47)20-38(41)36(48)43(21-40)37(49)39(38,42)33(26)27-5-3-4-6-31(27)52-18-17-45/h3-14,16,19,28-29,32-33,45H,15,17-18,20-21H2,1-2H3.

What are the key properties of 8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 810.52 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4150812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).