bis((4-boronophenyl)boronic acid);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate

C52H56B4N8O12 — CID 139060883

IUPACbis((4-boronophenyl)boronic acid);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate
SMILESO.O.O.O.OB(O)c1ccc(B(O)O)cc1.OB(O)c1ccc(B(O)O)cc1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/4C10H8N2.2C6H8B2O4.4H2O/c4*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-7(10)5-1-2-6(4-3-5)8(11)12;;;;/h4*1-8H;2*1-4,9-12H;4*1H2
InChIKeyKZDLWAUMQBXGQT-UHFFFAOYSA-N
MW1028.31 g/mol
LogP-0.63
Rot. Bonds8

About bis((4-boronophenyl)boronic acid);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate

bis((4-boronophenyl)boronic acid);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate (PubChem CID 139060883) has the molecular formula C52H56B4N8O12 and a molecular weight of 1028.31 g/mol. Its IUPAC name is bis((4-boronophenyl)boronic acid);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate.

Molecular Properties

Compound Namebis((4-boronophenyl)boronic acid);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate
PubChem CID139060883
Molecular FormulaC52H56B4N8O12
Molecular Weight1028.31 g/mol
Exact Mass1028.44
IUPAC Namebis((4-boronophenyl)boronic acid);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate
SMILESO.O.O.O.OB(O)c1ccc(B(O)O)cc1.OB(O)c1ccc(B(O)O)cc1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/4C10H8N2.2C6H8B2O4.4H2O/c4*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-7(10)5-1-2-6(4-3-5)8(11)12;;;;/h4*1-8H;2*1-4,9-12H;4*1H2
InChIKeyKZDLWAUMQBXGQT-UHFFFAOYSA-N
XLogP-0.63
TPSA390.96 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.31
LogP ≤ 5-0.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((4-boronophenyl)boronic acid);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate?
The IUPAC name of bis((4-boronophenyl)boronic acid);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate (CID 139060883) is bis((4-boronophenyl)boronic acid);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate.
What is the SMILES notation for bis((4-boronophenyl)boronic acid);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate?
The canonical SMILES for bis((4-boronophenyl)boronic acid);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate is O.O.O.O.OB(O)c1ccc(B(O)O)cc1.OB(O)c1ccc(B(O)O)cc1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis((4-boronophenyl)boronic acid);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate?
The InChIKey is KZDLWAUMQBXGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H8N2.2C6H8B2O4.4H2O/c4*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-7(10)5-1-2-6(4-3-5)8(11)12;;;;/h4*1-8H;2*1-4,9-12H;4*1H2.
What are the key properties of bis((4-boronophenyl)boronic acid);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate?
bis((4-boronophenyl)boronic acid);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate has a molecular weight of 1028.31 g/mol, XLogP of -0.63, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-boronophenyl)boronic acid);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate is sourced from PubChem (CID 139060883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).