pentacalcium;dihydrogen borate;triborate

H2B4Ca5O12 — CID 157490857

IUPACpentacalcium;dihydrogen borate;triborate
SMILES[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[O-]B(O)O.[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/BH2O3.3BO3.5Ca/c4*2-1(3)4;;;;;/h2-3H;;;;;;;;/q-1;3*-3;5*+2
InChIKeyBXGHQGSNGLGEEI-UHFFFAOYSA-N
MW437.64 g/mol
LogP-16.43
Rot. Bonds

About pentacalcium;dihydrogen borate;triborate

pentacalcium;dihydrogen borate;triborate (PubChem CID 157490857) has the molecular formula H2B4Ca5O12 and a molecular weight of 437.64 g/mol. Its IUPAC name is pentacalcium;dihydrogen borate;triborate.

Molecular Properties

Compound Namepentacalcium;dihydrogen borate;triborate
PubChem CID157490857
Molecular FormulaH2B4Ca5O12
Molecular Weight437.64 g/mol
Exact Mass437.80
IUPAC Namepentacalcium;dihydrogen borate;triborate
SMILES[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[O-]B(O)O.[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/BH2O3.3BO3.5Ca/c4*2-1(3)4;;;;;/h2-3H;;;;;;;;/q-1;3*-3;5*+2
InChIKeyBXGHQGSNGLGEEI-UHFFFAOYSA-N
XLogP-16.43
TPSA271.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.64
LogP ≤ 5-16.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 pentacalcium;dihydrogen borate;triborate?
The IUPAC name of pentacalcium;dihydrogen borate;triborate (CID 157490857) is pentacalcium;dihydrogen borate;triborate.
What is the SMILES notation for pentacalcium;dihydrogen borate;triborate?
The canonical SMILES for pentacalcium;dihydrogen borate;triborate is [Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[O-]B(O)O.[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].
What is the InChIKey of pentacalcium;dihydrogen borate;triborate?
The InChIKey is BXGHQGSNGLGEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/BH2O3.3BO3.5Ca/c4*2-1(3)4;;;;;/h2-3H;;;;;;;;/q-1;3*-3;5*+2.
What are the key properties of pentacalcium;dihydrogen borate;triborate?
pentacalcium;dihydrogen borate;triborate has a molecular weight of 437.64 g/mol, XLogP of -16.43, 0 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for pentacalcium;dihydrogen borate;triborate is sourced from PubChem (CID 157490857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).