[3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

C36H26BCl2FN2O7 — CID 5059296

About [3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

[3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 5059296) has the molecular formula C36H26BCl2FN2O7 and a molecular weight of 699.33 g/mol. Its IUPAC name is [3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• PubChem CID: 5059296
• Molecular Formula: C36H26BCl2FN2O7
• Molecular Weight: 699.33 g/mol
• Exact Mass: 698.12
• IUPAC Name: [3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• SMILES: O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3ccc(O)c4ccccc34)C2C(=O)N1c1cccc(B(O)O)c1
• InChI: InChI=1S/C36H26BCl2FN2O7/c38-35-17-27-25(12-13-26-29(27)32(45)41(31(26)44)21-5-3-4-18(16-21)37(48)49)30(24-14-15-28(43)23-7-2-1-6-22(23)24)36(35,39)34(47)42(33(35)46)20-10-8-19(40)9-11-20/h1-12,14-16,26-27,29-30,43,48-49H,13,17H2
• InChIKey: PZGZHNHENNACSF-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 135.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.33
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 [3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The IUPAC name of [3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (CID 5059296) is [3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3ccc(O)c4ccccc34)C2C(=O)N1c1cccc(B(O)O)c1.

What is the InChIKey of [3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The InChIKey is PZGZHNHENNACSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26BCl2FN2O7/c38-35-17-27-25(12-13-26-29(27)32(45)41(31(26)44)21-5-3-4-18(16-21)37(48)49)30(24-14-15-28(43)23-7-2-1-6-22(23)24)36(35,39)34(47)42(33(35)46)20-10-8-19(40)9-11-20/h1-12,14-16,26-27,29-30,43,48-49H,13,17H2.

What are the key properties of [3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

[3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 699.33 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 5059296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).