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

C46H35Cl2FN2O7 — CID 3255865

About 6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-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]-8-(4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3255865) has the molecular formula C46H35Cl2FN2O7 and a molecular weight of 817.70 g/mol. Its IUPAC name is 6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-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]-8-(4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3255865
• Molecular Formula: C46H35Cl2FN2O7
• Molecular Weight: 817.70 g/mol
• Exact Mass: 816.18
• IUPAC Name: 6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-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(c7ccc(F)cc7)C(=O)C6(Cl)C5c5ccc6ccccc6c5O)C4C3=O)cc2)c1
• InChI: InChI=1S/C46H35Cl2FN2O7/c1-57-31-18-22-37(58-2)27(23-31)10-7-25-8-14-29(15-9-25)50-41(53)34-21-20-33-36(38(34)42(50)54)24-45(47)43(55)51(30-16-12-28(49)13-17-30)44(56)46(45,48)39(33)35-19-11-26-5-3-4-6-32(26)40(35)52/h3-20,22-23,34,36,38-39,52H,21,24H2,1-2H3
• InChIKey: GOYYAZGNAYQIHO-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.70
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-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]-8-(4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3255865) is 6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-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]-8-(4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-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]-8-(4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-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(c7ccc(F)cc7)C(=O)C6(Cl)C5c5ccc6ccccc6c5O)C4C3=O)cc2)c1.

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

The InChIKey is GOYYAZGNAYQIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35Cl2FN2O7/c1-57-31-18-22-37(58-2)27(23-31)10-7-25-8-14-29(15-9-25)50-41(53)34-21-20-33-36(38(34)42(50)54)24-45(47)43(55)51(30-16-12-28(49)13-17-30)44(56)46(45,48)39(33)35-19-11-26-5-3-4-6-32(26)40(35)52/h3-20,22-23,34,36,38-39,52H,21,24H2,1-2H3.

What are the key properties of 6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-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]-8-(4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 817.70 g/mol, XLogP of 8.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3255865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).