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

C36H24Cl2FN3O7 — CID 4156545

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

6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4156545) has the molecular formula C36H24Cl2FN3O7 and a molecular weight of 700.51 g/mol. Its IUPAC name is 6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4156545
• Molecular Formula: C36H24Cl2FN3O7
• Molecular Weight: 700.51 g/mol
• Exact Mass: 699.10
• IUPAC Name: 6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-2-(3-nitrophenyl)-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)N1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C36H24Cl2FN3O7/c37-35-17-26-24(13-14-25-28(26)32(45)40(31(25)44)21-5-3-6-22(16-21)42(48)49)30(29-23-7-2-1-4-18(23)8-15-27(29)43)36(35,38)34(47)41(33(35)46)20-11-9-19(39)10-12-20/h1-13,15-16,25-26,28,30,43H,14,17H2
• InChIKey: YLVOLEYZQCUKMR-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 138.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.51
LogP ≤ 5	6.36
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4156545) is 6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-2-(3-nitrophenyl)-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-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-2-(3-nitrophenyl)-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)N1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is YLVOLEYZQCUKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Cl2FN3O7/c37-35-17-26-24(13-14-25-28(26)32(45)40(31(25)44)21-5-3-6-22(16-21)42(48)49)30(29-23-7-2-1-4-18(23)8-15-27(29)43)36(35,38)34(47)41(33(35)46)20-11-9-19(39)10-12-20/h1-13,15-16,25-26,28,30,43H,14,17H2.

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

6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 700.51 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4156545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).