[3-[4-[1-(3-boronophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]boronic acid

C22H20B2N2O4+2 — CID 59650415

IUPAC[3-[4-[1-(3-boronophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]boronic acid
SMILESOB(O)c1cccc(-[n+]2ccc(-c3cc[n+](-c4cccc(B(O)O)c4)cc3)cc2)c1
InChIInChI=1S/C22H20B2N2O4/c27-23(28)19-3-1-5-21(15-19)25-11-7-17(8-12-25)18-9-13-26(14-10-18)22-6-2-4-20(16-22)24(29)30/h1-16,27-30H/q+2
InChIKeySRLSLRXPJYQZEG-UHFFFAOYSA-N
MW398.04 g/mol
LogP-0.73
Rot. Bonds5

About [3-[4-[1-(3-boronophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]boronic acid

[3-[4-[1-(3-boronophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]boronic acid (PubChem CID 59650415) has the molecular formula C22H20B2N2O4+2 and a molecular weight of 398.04 g/mol. Its IUPAC name is [3-[4-[1-(3-boronophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[4-[1-(3-boronophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]boronic acid
PubChem CID59650415
Molecular FormulaC22H20B2N2O4+2
Molecular Weight398.04 g/mol
Exact Mass398.16
IUPAC Name[3-[4-[1-(3-boronophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]boronic acid
SMILESOB(O)c1cccc(-[n+]2ccc(-c3cc[n+](-c4cccc(B(O)O)c4)cc3)cc2)c1
InChIInChI=1S/C22H20B2N2O4/c27-23(28)19-3-1-5-21(15-19)25-11-7-17(8-12-25)18-9-13-26(14-10-18)22-6-2-4-20(16-22)24(29)30/h1-16,27-30H/q+2
InChIKeySRLSLRXPJYQZEG-UHFFFAOYSA-N
XLogP-0.73
TPSA88.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.04
LogP ≤ 5-0.73
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 [3-[4-[1-(3-boronophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]boronic acid?
The IUPAC name of [3-[4-[1-(3-boronophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]boronic acid (CID 59650415) is [3-[4-[1-(3-boronophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[4-[1-(3-boronophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]boronic acid?
The canonical SMILES for [3-[4-[1-(3-boronophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]boronic acid is OB(O)c1cccc(-[n+]2ccc(-c3cc[n+](-c4cccc(B(O)O)c4)cc3)cc2)c1.
What is the InChIKey of [3-[4-[1-(3-boronophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]boronic acid?
The InChIKey is SRLSLRXPJYQZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20B2N2O4/c27-23(28)19-3-1-5-21(15-19)25-11-7-17(8-12-25)18-9-13-26(14-10-18)22-6-2-4-20(16-22)24(29)30/h1-16,27-30H/q+2.
What are the key properties of [3-[4-[1-(3-boronophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]boronic acid?
[3-[4-[1-(3-boronophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]boronic acid has a molecular weight of 398.04 g/mol, XLogP of -0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[1-(3-boronophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]boronic acid is sourced from PubChem (CID 59650415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).