bis(1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride

C22H40Cl2O2Si2Zr — CID 87936319

IUPACbis(1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride
SMILESCCC(O[Si](C)(C)C)C1=[C-]CC=C1.CCC(O[Si](C)(C)C)C1=[C-]CC=C1.Cl.Cl.[Zr+2]
InChIInChI=1S/2C11H19OSi.2ClH.Zr/c2*1-5-11(12-13(2,3)4)10-8-6-7-9-10;;;/h2*6,8,11H,5,7H2,1-4H3;2*1H;/q2*-1;;;+2
InChIKeyCDECLRZKPFVJFB-UHFFFAOYSA-N
MW554.86 g/mol
LogP7.45
Rot. Bonds8

About bis(1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride

bis(1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride (PubChem CID 87936319) has the molecular formula C22H40Cl2O2Si2Zr and a molecular weight of 554.86 g/mol. Its IUPAC name is bis(1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride
PubChem CID87936319
Molecular FormulaC22H40Cl2O2Si2Zr
Molecular Weight554.86 g/mol
Exact Mass552.10
IUPAC Namebis(1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride
SMILESCCC(O[Si](C)(C)C)C1=[C-]CC=C1.CCC(O[Si](C)(C)C)C1=[C-]CC=C1.Cl.Cl.[Zr+2]
InChIInChI=1S/2C11H19OSi.2ClH.Zr/c2*1-5-11(12-13(2,3)4)10-8-6-7-9-10;;;/h2*6,8,11H,5,7H2,1-4H3;2*1H;/q2*-1;;;+2
InChIKeyCDECLRZKPFVJFB-UHFFFAOYSA-N
XLogP7.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride?
The IUPAC name of bis(1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride (CID 87936319) is bis(1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride.
What is the SMILES notation for bis(1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride?
The canonical SMILES for bis(1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride is CCC(O[Si](C)(C)C)C1=[C-]CC=C1.CCC(O[Si](C)(C)C)C1=[C-]CC=C1.Cl.Cl.[Zr+2].
What is the InChIKey of bis(1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride?
The InChIKey is CDECLRZKPFVJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H19OSi.2ClH.Zr/c2*1-5-11(12-13(2,3)4)10-8-6-7-9-10;;;/h2*6,8,11H,5,7H2,1-4H3;2*1H;/q2*-1;;;+2.
What are the key properties of bis(1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride?
bis(1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride has a molecular weight of 554.86 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(2+);dihydrochloride is sourced from PubChem (CID 87936319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).