bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);ethylidenezirconium(2+);dihydrochloride

C22H40Cl2O4Si2Zr — CID 87936253

IUPACbis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);ethylidenezirconium(2+);dihydrochloride
SMILESCC(OC1=[C-]CC=C1)O[Si](C)(C)C.CC(OC1=[C-]CC=C1)O[Si](C)(C)C.CC=[Zr+2].Cl.Cl
InChIInChI=1S/2C10H17O2Si.C2H4.2ClH.Zr/c2*1-9(12-13(2,3)4)11-10-7-5-6-8-10;1-2;;;/h2*5,7,9H,6H2,1-4H3;1H,2H3;2*1H;/q2*-1;;;;+2
InChIKeyKLFAMUXPMJUHJM-UHFFFAOYSA-N
MW586.86 g/mol
LogP6.89
Rot. Bonds8

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

bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);ethylidenezirconium(2+);dihydrochloride (PubChem CID 87936253) has the molecular formula C22H40Cl2O4Si2Zr and a molecular weight of 586.86 g/mol. Its IUPAC name is bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);ethylidenezirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);ethylidenezirconium(2+);dihydrochloride
PubChem CID87936253
Molecular FormulaC22H40Cl2O4Si2Zr
Molecular Weight586.86 g/mol
Exact Mass584.09
IUPAC Namebis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);ethylidenezirconium(2+);dihydrochloride
SMILESCC(OC1=[C-]CC=C1)O[Si](C)(C)C.CC(OC1=[C-]CC=C1)O[Si](C)(C)C.CC=[Zr+2].Cl.Cl
InChIInChI=1S/2C10H17O2Si.C2H4.2ClH.Zr/c2*1-9(12-13(2,3)4)11-10-7-5-6-8-10;1-2;;;/h2*5,7,9H,6H2,1-4H3;1H,2H3;2*1H;/q2*-1;;;;+2
InChIKeyKLFAMUXPMJUHJM-UHFFFAOYSA-N
XLogP6.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.86
LogP ≤ 56.89
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 87935785
CID 87935785
CID 87935903
CID 87935903
CID 87935909
CID 87935909
CID 87935960
CID 87935960
CID 87935964
CID 87935964
CID 87936033
CID 87936033
CID 87936034
CID 87936034
CID 87936037
CID 87936037
CID 87936039
CID 87936039
CID 87936179
CID 87936179
CID 87936184
CID 87936184
CID 87936262
CID 87936262

Frequently Asked Questions

What is the IUPAC name of bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);ethylidenezirconium(2+);dihydrochloride?
The IUPAC name of bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);ethylidenezirconium(2+);dihydrochloride (CID 87936253) is bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);ethylidenezirconium(2+);dihydrochloride.
What is the SMILES notation for bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);ethylidenezirconium(2+);dihydrochloride?
The canonical SMILES for bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);ethylidenezirconium(2+);dihydrochloride is CC(OC1=[C-]CC=C1)O[Si](C)(C)C.CC(OC1=[C-]CC=C1)O[Si](C)(C)C.CC=[Zr+2].Cl.Cl.
What is the InChIKey of bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);ethylidenezirconium(2+);dihydrochloride?
The InChIKey is KLFAMUXPMJUHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H17O2Si.C2H4.2ClH.Zr/c2*1-9(12-13(2,3)4)11-10-7-5-6-8-10;1-2;;;/h2*5,7,9H,6H2,1-4H3;1H,2H3;2*1H;/q2*-1;;;;+2.
What are the key properties of bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);ethylidenezirconium(2+);dihydrochloride?
bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);ethylidenezirconium(2+);dihydrochloride has a molecular weight of 586.86 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cyclopenta-1,4-dien-1-yloxyethoxy(trimethyl)silane);ethylidenezirconium(2+);dihydrochloride is sourced from PubChem (CID 87936253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).