bis(butan-2-ol);bis(hydroxy-tris(2-methylpropyl)silane);zirconium

C32H76O4Si2Zr — CID 140942453

IUPACbis(butan-2-ol);bis(hydroxy-tris(2-methylpropyl)silane);zirconium
SMILESCC(C)C[Si](O)(CC(C)C)CC(C)C.CC(C)C[Si](O)(CC(C)C)CC(C)C.CCC(C)O.CCC(C)O.[Zr]
InChIInChI=1S/2C12H28OSi.2C4H10O.Zr/c2*1-10(2)7-14(13,8-11(3)4)9-12(5)6;2*1-3-4(2)5;/h2*10-13H,7-9H2,1-6H3;2*4-5H,3H2,1-2H3;
InChIKeyOEIQMDKJTVIOHL-UHFFFAOYSA-N
MW672.35 g/mol
LogP9.34
Rot. Bonds14

About bis(butan-2-ol);bis(hydroxy-tris(2-methylpropyl)silane);zirconium

bis(butan-2-ol);bis(hydroxy-tris(2-methylpropyl)silane);zirconium (PubChem CID 140942453) has the molecular formula C32H76O4Si2Zr and a molecular weight of 672.35 g/mol. Its IUPAC name is bis(butan-2-ol);bis(hydroxy-tris(2-methylpropyl)silane);zirconium.

Molecular Properties

Compound Namebis(butan-2-ol);bis(hydroxy-tris(2-methylpropyl)silane);zirconium
PubChem CID140942453
Molecular FormulaC32H76O4Si2Zr
Molecular Weight672.35 g/mol
Exact Mass670.43
IUPAC Namebis(butan-2-ol);bis(hydroxy-tris(2-methylpropyl)silane);zirconium
SMILESCC(C)C[Si](O)(CC(C)C)CC(C)C.CC(C)C[Si](O)(CC(C)C)CC(C)C.CCC(C)O.CCC(C)O.[Zr]
InChIInChI=1S/2C12H28OSi.2C4H10O.Zr/c2*1-10(2)7-14(13,8-11(3)4)9-12(5)6;2*1-3-4(2)5;/h2*10-13H,7-9H2,1-6H3;2*4-5H,3H2,1-2H3;
InChIKeyOEIQMDKJTVIOHL-UHFFFAOYSA-N
XLogP9.34
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.35
LogP ≤ 59.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(butan-2-ol);bis(hydroxy-tris(2-methylpropyl)silane);zirconium?
The IUPAC name of bis(butan-2-ol);bis(hydroxy-tris(2-methylpropyl)silane);zirconium (CID 140942453) is bis(butan-2-ol);bis(hydroxy-tris(2-methylpropyl)silane);zirconium.
What is the SMILES notation for bis(butan-2-ol);bis(hydroxy-tris(2-methylpropyl)silane);zirconium?
The canonical SMILES for bis(butan-2-ol);bis(hydroxy-tris(2-methylpropyl)silane);zirconium is CC(C)C[Si](O)(CC(C)C)CC(C)C.CC(C)C[Si](O)(CC(C)C)CC(C)C.CCC(C)O.CCC(C)O.[Zr].
What is the InChIKey of bis(butan-2-ol);bis(hydroxy-tris(2-methylpropyl)silane);zirconium?
The InChIKey is OEIQMDKJTVIOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H28OSi.2C4H10O.Zr/c2*1-10(2)7-14(13,8-11(3)4)9-12(5)6;2*1-3-4(2)5;/h2*10-13H,7-9H2,1-6H3;2*4-5H,3H2,1-2H3;.
What are the key properties of bis(butan-2-ol);bis(hydroxy-tris(2-methylpropyl)silane);zirconium?
bis(butan-2-ol);bis(hydroxy-tris(2-methylpropyl)silane);zirconium has a molecular weight of 672.35 g/mol, XLogP of 9.34, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-2-ol);bis(hydroxy-tris(2-methylpropyl)silane);zirconium is sourced from PubChem (CID 140942453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).