bis(butan-1-ol);bis(tri(butan-2-yloxy)-hydroxysilane);zirconium

C32H76O10Si2Zr — CID 140942671

IUPACbis(butan-1-ol);bis(tri(butan-2-yloxy)-hydroxysilane);zirconium
SMILESCCC(C)O[Si](O)(OC(C)CC)OC(C)CC.CCC(C)O[Si](O)(OC(C)CC)OC(C)CC.CCCCO.CCCCO.[Zr]
InChIInChI=1S/2C12H28O4Si.2C4H10O.Zr/c2*1-7-10(4)14-17(13,15-11(5)8-2)16-12(6)9-3;2*1-2-3-4-5;/h2*10-13H,7-9H2,1-6H3;2*5H,2-4H2,1H3;
InChIKeyJYIUNZMCFDSLKU-UHFFFAOYSA-N
MW768.35 g/mol
LogP7.27
Rot. Bonds22

About bis(butan-1-ol);bis(tri(butan-2-yloxy)-hydroxysilane);zirconium

bis(butan-1-ol);bis(tri(butan-2-yloxy)-hydroxysilane);zirconium (PubChem CID 140942671) has the molecular formula C32H76O10Si2Zr and a molecular weight of 768.35 g/mol. Its IUPAC name is bis(butan-1-ol);bis(tri(butan-2-yloxy)-hydroxysilane);zirconium.

Molecular Properties

Compound Namebis(butan-1-ol);bis(tri(butan-2-yloxy)-hydroxysilane);zirconium
PubChem CID140942671
Molecular FormulaC32H76O10Si2Zr
Molecular Weight768.35 g/mol
Exact Mass766.40
IUPAC Namebis(butan-1-ol);bis(tri(butan-2-yloxy)-hydroxysilane);zirconium
SMILESCCC(C)O[Si](O)(OC(C)CC)OC(C)CC.CCC(C)O[Si](O)(OC(C)CC)OC(C)CC.CCCCO.CCCCO.[Zr]
InChIInChI=1S/2C12H28O4Si.2C4H10O.Zr/c2*1-7-10(4)14-17(13,15-11(5)8-2)16-12(6)9-3;2*1-2-3-4-5;/h2*10-13H,7-9H2,1-6H3;2*5H,2-4H2,1H3;
InChIKeyJYIUNZMCFDSLKU-UHFFFAOYSA-N
XLogP7.27
TPSA136.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.35
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 23284119
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Frequently Asked Questions

What is the IUPAC name of bis(butan-1-ol);bis(tri(butan-2-yloxy)-hydroxysilane);zirconium?
The IUPAC name of bis(butan-1-ol);bis(tri(butan-2-yloxy)-hydroxysilane);zirconium (CID 140942671) is bis(butan-1-ol);bis(tri(butan-2-yloxy)-hydroxysilane);zirconium.
What is the SMILES notation for bis(butan-1-ol);bis(tri(butan-2-yloxy)-hydroxysilane);zirconium?
The canonical SMILES for bis(butan-1-ol);bis(tri(butan-2-yloxy)-hydroxysilane);zirconium is CCC(C)O[Si](O)(OC(C)CC)OC(C)CC.CCC(C)O[Si](O)(OC(C)CC)OC(C)CC.CCCCO.CCCCO.[Zr].
What is the InChIKey of bis(butan-1-ol);bis(tri(butan-2-yloxy)-hydroxysilane);zirconium?
The InChIKey is JYIUNZMCFDSLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H28O4Si.2C4H10O.Zr/c2*1-7-10(4)14-17(13,15-11(5)8-2)16-12(6)9-3;2*1-2-3-4-5;/h2*10-13H,7-9H2,1-6H3;2*5H,2-4H2,1H3;.
What are the key properties of bis(butan-1-ol);bis(tri(butan-2-yloxy)-hydroxysilane);zirconium?
bis(butan-1-ol);bis(tri(butan-2-yloxy)-hydroxysilane);zirconium has a molecular weight of 768.35 g/mol, XLogP of 7.27, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-1-ol);bis(tri(butan-2-yloxy)-hydroxysilane);zirconium is sourced from PubChem (CID 140942671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).