trimethyl-[2-[5-[1-[5-(2-trimethylsilyloxyethyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]ethoxy]silane;zirconium(4+);dichloride

C22H36Cl2O2Si2Zr — CID 87936353

IUPACtrimethyl-[2-[5-[1-[5-(2-trimethylsilyloxyethyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]ethoxy]silane;zirconium(4+);dichloride
SMILESCC(C1=CC[C-]=C1CCO[Si](C)(C)C)C1=CC[C-]=C1CCO[Si](C)(C)C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C22H36O2Si2.2ClH.Zr/c1-18(21-12-8-10-19(21)14-16-23-25(2,3)4)22-13-9-11-20(22)15-17-24-26(5,6)7;;;/h12-13,18H,8-9,14-17H2,1-7H3;2*1H;/q-2;;;+4/p-2
InChIKeyKUBQMPDYJAXMBZ-UHFFFAOYSA-L
MW550.83 g/mol
LogP0.23
Rot. Bonds10

About trimethyl-[2-[5-[1-[5-(2-trimethylsilyloxyethyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]ethoxy]silane;zirconium(4+);dichloride

trimethyl-[2-[5-[1-[5-(2-trimethylsilyloxyethyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]ethoxy]silane;zirconium(4+);dichloride (PubChem CID 87936353) has the molecular formula C22H36Cl2O2Si2Zr and a molecular weight of 550.83 g/mol. Its IUPAC name is trimethyl-[2-[5-[1-[5-(2-trimethylsilyloxyethyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]ethoxy]silane;zirconium(4+);dichloride.

Molecular Properties

Compound Nametrimethyl-[2-[5-[1-[5-(2-trimethylsilyloxyethyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]ethoxy]silane;zirconium(4+);dichloride
PubChem CID87936353
Molecular FormulaC22H36Cl2O2Si2Zr
Molecular Weight550.83 g/mol
Exact Mass548.07
IUPAC Nametrimethyl-[2-[5-[1-[5-(2-trimethylsilyloxyethyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]ethoxy]silane;zirconium(4+);dichloride
SMILESCC(C1=CC[C-]=C1CCO[Si](C)(C)C)C1=CC[C-]=C1CCO[Si](C)(C)C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C22H36O2Si2.2ClH.Zr/c1-18(21-12-8-10-19(21)14-16-23-25(2,3)4)22-13-9-11-20(22)15-17-24-26(5,6)7;;;/h12-13,18H,8-9,14-17H2,1-7H3;2*1H;/q-2;;;+4/p-2
InChIKeyKUBQMPDYJAXMBZ-UHFFFAOYSA-L
XLogP0.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.83
LogP ≤ 50.23
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 trimethyl-[2-[5-[1-[5-(2-trimethylsilyloxyethyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]ethoxy]silane;zirconium(4+);dichloride?
The IUPAC name of trimethyl-[2-[5-[1-[5-(2-trimethylsilyloxyethyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]ethoxy]silane;zirconium(4+);dichloride (CID 87936353) is trimethyl-[2-[5-[1-[5-(2-trimethylsilyloxyethyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]ethoxy]silane;zirconium(4+);dichloride.
What is the SMILES notation for trimethyl-[2-[5-[1-[5-(2-trimethylsilyloxyethyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]ethoxy]silane;zirconium(4+);dichloride?
The canonical SMILES for trimethyl-[2-[5-[1-[5-(2-trimethylsilyloxyethyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]ethoxy]silane;zirconium(4+);dichloride is CC(C1=CC[C-]=C1CCO[Si](C)(C)C)C1=CC[C-]=C1CCO[Si](C)(C)C.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of trimethyl-[2-[5-[1-[5-(2-trimethylsilyloxyethyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]ethoxy]silane;zirconium(4+);dichloride?
The InChIKey is KUBQMPDYJAXMBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H36O2Si2.2ClH.Zr/c1-18(21-12-8-10-19(21)14-16-23-25(2,3)4)22-13-9-11-20(22)15-17-24-26(5,6)7;;;/h12-13,18H,8-9,14-17H2,1-7H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of trimethyl-[2-[5-[1-[5-(2-trimethylsilyloxyethyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]ethoxy]silane;zirconium(4+);dichloride?
trimethyl-[2-[5-[1-[5-(2-trimethylsilyloxyethyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]ethoxy]silane;zirconium(4+);dichloride has a molecular weight of 550.83 g/mol, XLogP of 0.23, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[5-[1-[5-(2-trimethylsilyloxyethyl)cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,4-dien-1-yl]ethoxy]silane;zirconium(4+);dichloride is sourced from PubChem (CID 87936353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).