dicalcium;alumane;tris(dihydroxy(oxo)silane);hydride

H13AlCa2O9Si3 — CID 173178790

IUPACdicalcium;alumane;tris(dihydroxy(oxo)silane);hydride
SMILESO=[Si](O)O.O=[Si](O)O.O=[Si](O)O.[AlH3].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/Al.2Ca.3H2O3Si.7H/c;;;3*1-4(2)3;;;;;;;/h;;;3*1-2H;;;;;;;/q;2*+2;;;;;;;4*-1
InChIKeyJIHBNPBZRHJMRT-UHFFFAOYSA-N
MW348.49 g/mol
LogP-6.34
Rot. Bonds

About dicalcium;alumane;tris(dihydroxy(oxo)silane);hydride

dicalcium;alumane;tris(dihydroxy(oxo)silane);hydride (PubChem CID 173178790) has the molecular formula H13AlCa2O9Si3 and a molecular weight of 348.49 g/mol. Its IUPAC name is dicalcium;alumane;tris(dihydroxy(oxo)silane);hydride.

Molecular Properties

Compound Namedicalcium;alumane;tris(dihydroxy(oxo)silane);hydride
PubChem CID173178790
Molecular FormulaH13AlCa2O9Si3
Molecular Weight348.49 g/mol
Exact Mass347.89
IUPAC Namedicalcium;alumane;tris(dihydroxy(oxo)silane);hydride
SMILESO=[Si](O)O.O=[Si](O)O.O=[Si](O)O.[AlH3].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/Al.2Ca.3H2O3Si.7H/c;;;3*1-4(2)3;;;;;;;/h;;;3*1-2H;;;;;;;/q;2*+2;;;;;;;4*-1
InChIKeyJIHBNPBZRHJMRT-UHFFFAOYSA-N
XLogP-6.34
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 5-6.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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 dicalcium;alumane;tris(dihydroxy(oxo)silane);hydride?
The IUPAC name of dicalcium;alumane;tris(dihydroxy(oxo)silane);hydride (CID 173178790) is dicalcium;alumane;tris(dihydroxy(oxo)silane);hydride.
What is the SMILES notation for dicalcium;alumane;tris(dihydroxy(oxo)silane);hydride?
The canonical SMILES for dicalcium;alumane;tris(dihydroxy(oxo)silane);hydride is O=[Si](O)O.O=[Si](O)O.O=[Si](O)O.[AlH3].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].
What is the InChIKey of dicalcium;alumane;tris(dihydroxy(oxo)silane);hydride?
The InChIKey is JIHBNPBZRHJMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/Al.2Ca.3H2O3Si.7H/c;;;3*1-4(2)3;;;;;;;/h;;;3*1-2H;;;;;;;/q;2*+2;;;;;;;4*-1.
What are the key properties of dicalcium;alumane;tris(dihydroxy(oxo)silane);hydride?
dicalcium;alumane;tris(dihydroxy(oxo)silane);hydride has a molecular weight of 348.49 g/mol, XLogP of -6.34, 0 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;alumane;tris(dihydroxy(oxo)silane);hydride is sourced from PubChem (CID 173178790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).