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

C36H30B2N2O9 — CID 4185618

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

[3-[2-(3-boronophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid (PubChem CID 4185618) has the molecular formula C36H30B2N2O9 and a molecular weight of 656.27 g/mol. Its IUPAC name is [3-[2-(3-boronophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[2-(3-boronophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
• PubChem CID: 4185618
• Molecular Formula: C36H30B2N2O9
• Molecular Weight: 656.27 g/mol
• Exact Mass: 656.21
• IUPAC Name: [3-[2-(3-boronophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
• SMILES: O=C1C2CC=C3C(CC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3c3ccc(O)c4ccccc34)C2C(=O)N1c1cccc(B(O)O)c1
• InChI: InChI=1S/C36H30B2N2O9/c41-29-14-13-24(22-9-1-2-10-23(22)29)30-25-11-12-26-31(35(44)39(33(26)42)20-7-3-5-18(15-20)37(46)47)27(25)17-28-32(30)36(45)40(34(28)43)21-8-4-6-19(16-21)38(48)49/h1-11,13-16,26-28,30-32,41,46-49H,12,17H2
• InChIKey: XERKAJBOLBIOJS-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 175.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.27
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(3-boronophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid?

The IUPAC name of [3-[2-(3-boronophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid (CID 4185618) is [3-[2-(3-boronophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid.

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

The canonical SMILES for [3-[2-(3-boronophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid is O=C1C2CC=C3C(CC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3c3ccc(O)c4ccccc34)C2C(=O)N1c1cccc(B(O)O)c1.

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

The InChIKey is XERKAJBOLBIOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30B2N2O9/c41-29-14-13-24(22-9-1-2-10-23(22)29)30-25-11-12-26-31(35(44)39(33(26)42)20-7-3-5-18(15-20)37(46)47)27(25)17-28-32(30)36(45)40(34(28)43)21-8-4-6-19(16-21)38(48)49/h1-11,13-16,26-28,30-32,41,46-49H,12,17H2.

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

[3-[2-(3-boronophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid has a molecular weight of 656.27 g/mol, XLogP of 0.95, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(3-boronophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid is sourced from PubChem (CID 4185618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).