bis((5-ethoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane);zirconium(2+);dihydrochloride

C20H36Cl2O4Si2Zr — CID 87936578

IUPACbis((5-ethoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane);zirconium(2+);dihydrochloride
SMILESCCOC1=[C-]CC=C1O[Si](C)(C)C.CCOC1=[C-]CC=C1O[Si](C)(C)C.Cl.Cl.[Zr+2]
InChIInChI=1S/2C10H17O2Si.2ClH.Zr/c2*1-5-11-9-7-6-8-10(9)12-13(2,3)4;;;/h2*8H,5-6H2,1-4H3;2*1H;/q2*-1;;;+2
InChIKeyRXICBRWWYUZERQ-UHFFFAOYSA-N
MW558.81 g/mol
LogP6.54
Rot. Bonds8

About bis((5-ethoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane);zirconium(2+);dihydrochloride

bis((5-ethoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane);zirconium(2+);dihydrochloride (PubChem CID 87936578) has the molecular formula C20H36Cl2O4Si2Zr and a molecular weight of 558.81 g/mol. Its IUPAC name is bis((5-ethoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane);zirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis((5-ethoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane);zirconium(2+);dihydrochloride
PubChem CID87936578
Molecular FormulaC20H36Cl2O4Si2Zr
Molecular Weight558.81 g/mol
Exact Mass556.06
IUPAC Namebis((5-ethoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane);zirconium(2+);dihydrochloride
SMILESCCOC1=[C-]CC=C1O[Si](C)(C)C.CCOC1=[C-]CC=C1O[Si](C)(C)C.Cl.Cl.[Zr+2]
InChIInChI=1S/2C10H17O2Si.2ClH.Zr/c2*1-5-11-9-7-6-8-10(9)12-13(2,3)4;;;/h2*8H,5-6H2,1-4H3;2*1H;/q2*-1;;;+2
InChIKeyRXICBRWWYUZERQ-UHFFFAOYSA-N
XLogP6.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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((5-ethoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane);zirconium(2+);dihydrochloride?
The IUPAC name of bis((5-ethoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane);zirconium(2+);dihydrochloride (CID 87936578) is bis((5-ethoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane);zirconium(2+);dihydrochloride.
What is the SMILES notation for bis((5-ethoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane);zirconium(2+);dihydrochloride?
The canonical SMILES for bis((5-ethoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane);zirconium(2+);dihydrochloride is CCOC1=[C-]CC=C1O[Si](C)(C)C.CCOC1=[C-]CC=C1O[Si](C)(C)C.Cl.Cl.[Zr+2].
What is the InChIKey of bis((5-ethoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane);zirconium(2+);dihydrochloride?
The InChIKey is RXICBRWWYUZERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H17O2Si.2ClH.Zr/c2*1-5-11-9-7-6-8-10(9)12-13(2,3)4;;;/h2*8H,5-6H2,1-4H3;2*1H;/q2*-1;;;+2.
What are the key properties of bis((5-ethoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane);zirconium(2+);dihydrochloride?
bis((5-ethoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane);zirconium(2+);dihydrochloride has a molecular weight of 558.81 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((5-ethoxycyclopenta-1,4-dien-1-yl)oxy-trimethylsilane);zirconium(2+);dihydrochloride is sourced from PubChem (CID 87936578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).