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

C20H36Cl2O2Si2Zr — CID 87936436

IUPACbis(1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane);zirconium(2+);dihydrochloride
SMILESCC(O[Si](C)(C)C)C1=[C-]CC=C1.CC(O[Si](C)(C)C)C1=[C-]CC=C1.Cl.Cl.[Zr+2]
InChIInChI=1S/2C10H17OSi.2ClH.Zr/c2*1-9(11-12(2,3)4)10-7-5-6-8-10;;;/h2*5,7,9H,6H2,1-4H3;2*1H;/q2*-1;;;+2
InChIKeyOGUBRODKOPLXJU-UHFFFAOYSA-N
MW526.81 g/mol
LogP6.67
Rot. Bonds6

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

bis(1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane);zirconium(2+);dihydrochloride (PubChem CID 87936436) has the molecular formula C20H36Cl2O2Si2Zr and a molecular weight of 526.81 g/mol. Its IUPAC name is bis(1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane);zirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane);zirconium(2+);dihydrochloride
PubChem CID87936436
Molecular FormulaC20H36Cl2O2Si2Zr
Molecular Weight526.81 g/mol
Exact Mass524.07
IUPAC Namebis(1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane);zirconium(2+);dihydrochloride
SMILESCC(O[Si](C)(C)C)C1=[C-]CC=C1.CC(O[Si](C)(C)C)C1=[C-]CC=C1.Cl.Cl.[Zr+2]
InChIInChI=1S/2C10H17OSi.2ClH.Zr/c2*1-9(11-12(2,3)4)10-7-5-6-8-10;;;/h2*5,7,9H,6H2,1-4H3;2*1H;/q2*-1;;;+2
InChIKeyOGUBRODKOPLXJU-UHFFFAOYSA-N
XLogP6.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 56.67
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-ylethoxy(trimethyl)silane);zirconium(2+);dihydrochloride?
The IUPAC name of bis(1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane);zirconium(2+);dihydrochloride (CID 87936436) is bis(1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane);zirconium(2+);dihydrochloride.
What is the SMILES notation for bis(1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane);zirconium(2+);dihydrochloride?
The canonical SMILES for bis(1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane);zirconium(2+);dihydrochloride is CC(O[Si](C)(C)C)C1=[C-]CC=C1.CC(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-ylethoxy(trimethyl)silane);zirconium(2+);dihydrochloride?
The InChIKey is OGUBRODKOPLXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H17OSi.2ClH.Zr/c2*1-9(11-12(2,3)4)10-7-5-6-8-10;;;/h2*5,7,9H,6H2,1-4H3;2*1H;/q2*-1;;;+2.
What are the key properties of bis(1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane);zirconium(2+);dihydrochloride?
bis(1-cyclopenta-1,4-dien-1-ylethoxy(trimethyl)silane);zirconium(2+);dihydrochloride has a molecular weight of 526.81 g/mol, XLogP of 6.67, 6 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-ylethoxy(trimethyl)silane);zirconium(2+);dihydrochloride is sourced from PubChem (CID 87936436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).