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

C42H30Cl2FN3O5 — CID 5202022

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

2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5202022) has the molecular formula C42H30Cl2FN3O5 and a molecular weight of 746.62 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-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-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5202022
• Molecular Formula: C42H30Cl2FN3O5
• Molecular Weight: 746.62 g/mol
• Exact Mass: 745.15
• IUPAC Name: 2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-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(c5ccc(F)cc5)C(=O)C4(Cl)C3c3c(O)ccc4ccccc34)C2C(=O)N1c1ccc(Nc2ccccc2)cc1
• InChI: InChI=1S/C42H30Cl2FN3O5/c43-41-22-32-30(19-20-31-34(32)38(51)47(37(31)50)27-17-13-26(14-18-27)46-25-7-2-1-3-8-25)36(35-29-9-5-4-6-23(29)10-21-33(35)49)42(41,44)40(53)48(39(41)52)28-15-11-24(45)12-16-28/h1-19,21,31-32,34,36,46,49H,20,22H2
• InChIKey: JDAGBJOHJOJVFS-UHFFFAOYSA-N
• XLogP: 8.20
• 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	746.62
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-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-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5202022) is 2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-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-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-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-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-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(c5ccc(F)cc5)C(=O)C4(Cl)C3c3c(O)ccc4ccccc34)C2C(=O)N1c1ccc(Nc2ccccc2)cc1.

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

The InChIKey is JDAGBJOHJOJVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30Cl2FN3O5/c43-41-22-32-30(19-20-31-34(32)38(51)47(37(31)50)27-17-13-26(14-18-27)46-25-7-2-1-3-8-25)36(35-29-9-5-4-6-23(29)10-21-33(35)49)42(41,44)40(53)48(39(41)52)28-15-11-24(45)12-16-28/h1-19,21,31-32,34,36,46,49H,20,22H2.

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

2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 746.62 g/mol, XLogP of 8.20, 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-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5202022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).