[2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-methoxycarbonylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid

C26H24B2F2N2O6+2 — CID 165153142

About [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-methoxycarbonylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid

[2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-methoxycarbonylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid (PubChem CID 165153142) has the molecular formula C26H24B2F2N2O6+2 and a molecular weight of 520.11 g/mol. Its IUPAC name is [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-methoxycarbonylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid.

Molecular Properties

• Compound Name: [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-methoxycarbonylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid
• PubChem CID: 165153142
• Molecular Formula: C26H24B2F2N2O6+2
• Molecular Weight: 520.11 g/mol
• Exact Mass: 520.18
• IUPAC Name: [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-methoxycarbonylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid
• SMILES: COC(=O)c1cc(-c2ccc[n+](Cc3cc(F)ccc3B(O)O)c2)c[n+](Cc2cc(F)ccc2B(O)O)c1
• InChI: InChI=1S/C26H24B2F2N2O6/c1-38-26(33)21-9-18(13-32(16-21)15-20-11-23(30)5-7-25(20)28(36)37)17-3-2-8-31(12-17)14-19-10-22(29)4-6-24(19)27(34)35/h2-13,16,34-37H,14-15H2,1H3/q+2
• InChIKey: HKEJBBUXOVVGKS-UHFFFAOYSA-N
• XLogP: -0.55
• TPSA: 114.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.11
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-borono-5-fluorophenyl)methyl]-5-methoxycarbonylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid?

The IUPAC name of [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-methoxycarbonylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid (CID 165153142) is [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-methoxycarbonylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid.

What is the SMILES notation for [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-methoxycarbonylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid?

The canonical SMILES for [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-methoxycarbonylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid is COC(=O)c1cc(-c2ccc[n+](Cc3cc(F)ccc3B(O)O)c2)c[n+](Cc2cc(F)ccc2B(O)O)c1.

What is the InChIKey of [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-methoxycarbonylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid?

The InChIKey is HKEJBBUXOVVGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24B2F2N2O6/c1-38-26(33)21-9-18(13-32(16-21)15-20-11-23(30)5-7-25(20)28(36)37)17-3-2-8-31(12-17)14-19-10-22(29)4-6-24(19)27(34)35/h2-13,16,34-37H,14-15H2,1H3/q+2.

What are the key properties of [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-methoxycarbonylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid?

[2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-methoxycarbonylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid has a molecular weight of 520.11 g/mol, XLogP of -0.55, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-methoxycarbonylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid is sourced from PubChem (CID 165153142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).