[2-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid

C24H24B2N2O4+2 — CID 10141585

IUPAC[2-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
SMILESOB(O)c1ccccc1C[n+]1ccc(-c2cc[n+](Cc3ccccc3B(O)O)cc2)cc1
InChIInChI=1S/C24H24B2N2O4/c29-25(30)23-7-3-1-5-21(23)17-27-13-9-19(10-14-27)20-11-15-28(16-12-20)18-22-6-2-4-8-24(22)26(31)32/h1-16,29-32H,17-18H2/q+2
InChIKeyQXXXDRDBPGYYKE-UHFFFAOYSA-N
MW426.09 g/mol
LogP-0.62
Rot. Bonds7

About [2-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid

[2-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid (PubChem CID 10141585) has the molecular formula C24H24B2N2O4+2 and a molecular weight of 426.09 g/mol. Its IUPAC name is [2-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
PubChem CID10141585
Molecular FormulaC24H24B2N2O4+2
Molecular Weight426.09 g/mol
Exact Mass426.19
IUPAC Name[2-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
SMILESOB(O)c1ccccc1C[n+]1ccc(-c2cc[n+](Cc3ccccc3B(O)O)cc2)cc1
InChIInChI=1S/C24H24B2N2O4/c29-25(30)23-7-3-1-5-21(23)17-27-13-9-19(10-14-27)20-11-15-28(16-12-20)18-22-6-2-4-8-24(22)26(31)32/h1-16,29-32H,17-18H2/q+2
InChIKeyQXXXDRDBPGYYKE-UHFFFAOYSA-N
XLogP-0.62
TPSA88.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.09
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid (CID 10141585) is [2-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid is OB(O)c1ccccc1C[n+]1ccc(-c2cc[n+](Cc3ccccc3B(O)O)cc2)cc1.
What is the InChIKey of [2-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The InChIKey is QXXXDRDBPGYYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24B2N2O4/c29-25(30)23-7-3-1-5-21(23)17-27-13-9-19(10-14-27)20-11-15-28(16-12-20)18-22-6-2-4-8-24(22)26(31)32/h1-16,29-32H,17-18H2/q+2.
What are the key properties of [2-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
[2-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-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-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 10141585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).