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

C38H25Cl2F5N2O5 — CID 4687795

About 6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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 4687795) has the molecular formula C38H25Cl2F5N2O5 and a molecular weight of 755.52 g/mol. Its IUPAC name is 6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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: 4687795
• Molecular Formula: C38H25Cl2F5N2O5
• Molecular Weight: 755.52 g/mol
• Exact Mass: 754.11
• IUPAC Name: 6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C(=O)C5(Cl)C4c4c(O)ccc5ccccc45)C3C2=O)cc1
• InChI: InChI=1S/C38H25Cl2F5N2O5/c1-2-16-7-10-18(11-8-16)46-33(49)21-13-12-20-22(24(21)34(46)50)15-37(39)35(51)47(32-30(44)28(42)27(41)29(43)31(32)45)36(52)38(37,40)26(20)25-19-6-4-3-5-17(19)9-14-23(25)48/h3-12,14,21-22,24,26,48H,2,13,15H2,1H3
• InChIKey: DVKISVPDSXJALQ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.52
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4687795) is 6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C(=O)C5(Cl)C4c4c(O)ccc5ccccc45)C3C2=O)cc1.

What is the InChIKey of 6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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 DVKISVPDSXJALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25Cl2F5N2O5/c1-2-16-7-10-18(11-8-16)46-33(49)21-13-12-20-22(24(21)34(46)50)15-37(39)35(51)47(32-30(44)28(42)27(41)29(43)31(32)45)36(52)38(37,40)26(20)25-19-6-4-3-5-17(19)9-14-23(25)48/h3-12,14,21-22,24,26,48H,2,13,15H2,1H3.

What are the key properties of 6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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 755.52 g/mol, XLogP of 7.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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 4687795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).