[2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid

C24H24B2N2O4+2 — CID 52931985

About [2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid

[2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid (PubChem CID 52931985) has the molecular formula C24H24B2N2O4+2 and a molecular weight of 426.09 g/mol. Its IUPAC name is [2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
• PubChem CID: 52931985
• Molecular Formula: C24H24B2N2O4+2
• Molecular Weight: 426.09 g/mol
• Exact Mass: 426.19
• IUPAC Name: [2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
• SMILES: OB(O)c1ccccc1C[n+]1cccc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c1
• InChI: InChI=1S/C24H24B2N2O4/c29-25(30)23-11-3-1-7-21(23)17-27-13-5-9-19(15-27)20-10-6-14-28(16-20)18-22-8-2-4-12-24(22)26(31)32/h1-16,29-32H,17-18H2/q+2
• InChIKey: ICWGMUFQXGFOOE-UHFFFAOYSA-N
• XLogP: -0.62
• TPSA: 88.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.09
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?

The IUPAC name of [2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid (CID 52931985) is [2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid.

What is the SMILES notation for [2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?

The canonical SMILES for [2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid is OB(O)c1ccccc1C[n+]1cccc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c1.

What is the InChIKey of [2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?

The InChIKey is ICWGMUFQXGFOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24B2N2O4/c29-25(30)23-11-3-1-7-21(23)17-27-13-5-9-19(15-27)20-10-6-14-28(16-20)18-22-8-2-4-12-24(22)26(31)32/h1-16,29-32H,17-18H2/q+2.

What are the key properties of [2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?

[2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid has a molecular weight of 426.09 g/mol, XLogP of -0.62, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 52931985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).