[1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid

C26H24B2N2O4+2 — CID 10768318

IUPAC[1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid
SMILESOB(O)c1ccc[n+](Cc2c3ccccc3c(C[n+]3cccc(B(O)O)c3)c3ccccc23)c1
InChIInChI=1S/C26H24B2N2O4/c31-27(32)19-7-5-13-29(15-19)17-25-21-9-1-2-10-22(21)26(24-12-4-3-11-23(24)25)18-30-14-6-8-20(16-30)28(33)34/h1-16,31-34H,17-18H2/q+2
InChIKeyXGXYWHJBVFFFJX-UHFFFAOYSA-N
MW450.11 g/mol
LogP0.02
Rot. Bonds6

About [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid

[1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid (PubChem CID 10768318) has the molecular formula C26H24B2N2O4+2 and a molecular weight of 450.11 g/mol. Its IUPAC name is [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid.

Molecular Properties

Compound Name[1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid
PubChem CID10768318
Molecular FormulaC26H24B2N2O4+2
Molecular Weight450.11 g/mol
Exact Mass450.19
IUPAC Name[1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid
SMILESOB(O)c1ccc[n+](Cc2c3ccccc3c(C[n+]3cccc(B(O)O)c3)c3ccccc23)c1
InChIInChI=1S/C26H24B2N2O4/c31-27(32)19-7-5-13-29(15-19)17-25-21-9-1-2-10-22(21)26(24-12-4-3-11-23(24)25)18-30-14-6-8-20(16-30)28(33)34/h1-16,31-34H,17-18H2/q+2
InChIKeyXGXYWHJBVFFFJX-UHFFFAOYSA-N
XLogP0.02
TPSA88.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.11
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid?
The IUPAC name of [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid (CID 10768318) is [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid.
What is the SMILES notation for [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid?
The canonical SMILES for [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid is OB(O)c1ccc[n+](Cc2c3ccccc3c(C[n+]3cccc(B(O)O)c3)c3ccccc23)c1.
What is the InChIKey of [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid?
The InChIKey is XGXYWHJBVFFFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24B2N2O4/c31-27(32)19-7-5-13-29(15-19)17-25-21-9-1-2-10-22(21)26(24-12-4-3-11-23(24)25)18-30-14-6-8-20(16-30)28(33)34/h1-16,31-34H,17-18H2/q+2.
What are the key properties of [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid?
[1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid has a molecular weight of 450.11 g/mol, XLogP of 0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid is sourced from PubChem (CID 10768318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).