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

C44H33Cl2F5N2O8 — CID 4546980

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

6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4546980) has the molecular formula C44H33Cl2F5N2O8 and a molecular weight of 883.65 g/mol. Its IUPAC name is 6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4546980
• Molecular Formula: C44H33Cl2F5N2O8
• Molecular Weight: 883.65 g/mol
• Exact Mass: 882.15
• IUPAC Name: 6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-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(c7c(F)c(F)c(F)c(F)c7F)C(=O)C6(Cl)C5c5ccc(OCCO)cc5)C4C3=O)cc2)c1
• InChI: InChI=1S/C44H33Cl2F5N2O8/c1-59-26-13-16-30(60-2)23(19-26)6-3-21-4-9-24(10-5-21)52-39(55)28-15-14-27-29(31(28)40(52)56)20-43(45)41(57)53(38-36(50)34(48)33(47)35(49)37(38)51)42(58)44(43,46)32(27)22-7-11-25(12-8-22)61-18-17-54/h3-14,16,19,28-29,31-32,54H,15,17-18,20H2,1-2H3
• InChIKey: VYKRGTSYLOMJOS-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.65
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4546980) is 6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-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(c7c(F)c(F)c(F)c(F)c7F)C(=O)C6(Cl)C5c5ccc(OCCO)cc5)C4C3=O)cc2)c1.

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

The InChIKey is VYKRGTSYLOMJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33Cl2F5N2O8/c1-59-26-13-16-30(60-2)23(19-26)6-3-21-4-9-24(10-5-21)52-39(55)28-15-14-27-29(31(28)40(52)56)20-43(45)41(57)53(38-36(50)34(48)33(47)35(49)37(38)51)42(58)44(43,46)32(27)22-7-11-25(12-8-22)61-18-17-54/h3-14,16,19,28-29,31-32,54H,15,17-18,20H2,1-2H3.

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

6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 883.65 g/mol, XLogP of 7.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4546980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).