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

C24H24B2N2O4+2 — CID 10121148

IUPAC[4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(B(O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C24H24B2N2O4/c29-25(30)23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(8-4-20)26(31)32/h1-16,29-32H,17-18H2/q+2
InChIKeyLCDUXZDMVHVZBP-UHFFFAOYSA-N
MW426.09 g/mol
LogP-0.62
Rot. Bonds7

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

[4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid (PubChem CID 10121148) has the molecular formula C24H24B2N2O4+2 and a molecular weight of 426.09 g/mol. Its IUPAC name is [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
PubChem CID10121148
Molecular FormulaC24H24B2N2O4+2
Molecular Weight426.09 g/mol
Exact Mass426.19
IUPAC Name[4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(B(O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C24H24B2N2O4/c29-25(30)23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(8-4-20)26(31)32/h1-16,29-32H,17-18H2/q+2
InChIKeyLCDUXZDMVHVZBP-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 [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid (CID 10121148) is [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid is OB(O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(B(O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The InChIKey is LCDUXZDMVHVZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24B2N2O4/c29-25(30)23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(8-4-20)26(31)32/h1-16,29-32H,17-18H2/q+2.
What are the key properties of [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
[4-[[4-[1-[(4-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 [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 10121148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).