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

C38H24Cl2F5N3O5 — CID 4693151

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

2-(4-anilinophenyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-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 4693151) has the molecular formula C38H24Cl2F5N3O5 and a molecular weight of 768.52 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-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: 2-(4-anilinophenyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-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: 4693151
• Molecular Formula: C38H24Cl2F5N3O5
• Molecular Weight: 768.52 g/mol
• Exact Mass: 767.10
• IUPAC Name: 2-(4-anilinophenyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3ccc(O)cc3)C2C(=O)N1c1ccc(Nc2ccccc2)cc1
• InChI: InChI=1S/C38H24Cl2F5N3O5/c39-37-16-24-22(14-15-23-25(24)34(51)47(33(23)50)20-10-8-19(9-11-20)46-18-4-2-1-3-5-18)26(17-6-12-21(49)13-7-17)38(37,40)36(53)48(35(37)52)32-30(44)28(42)27(41)29(43)31(32)45/h1-14,23-26,46,49H,15-16H2
• InChIKey: GDBBBKNCPIDZGR-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.52
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-(4-anilinophenyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-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 2-(4-anilinophenyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4693151) is 2-(4-anilinophenyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-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 2-(4-anilinophenyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-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 2-(4-anilinophenyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3ccc(O)cc3)C2C(=O)N1c1ccc(Nc2ccccc2)cc1.

What is the InChIKey of 2-(4-anilinophenyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-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 GDBBBKNCPIDZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24Cl2F5N3O5/c39-37-16-24-22(14-15-23-25(24)34(51)47(33(23)50)20-10-8-19(9-11-20)46-18-4-2-1-3-5-18)26(17-6-12-21(49)13-7-17)38(37,40)36(53)48(35(37)52)32-30(44)28(42)27(41)29(43)31(32)45/h1-14,23-26,46,49H,15-16H2.

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

2-(4-anilinophenyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-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 768.52 g/mol, XLogP of 7.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinophenyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-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 4693151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).