bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride

C22H38Cl2O2Si2Zr — CID 87846415

IUPACbis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride
SMILESC[Si](C)(C)OCCCC1=[C-]CC=C1.C[Si](C)(C)OCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C11H19OSi.2ClH.Zr/c2*1-13(2,3)12-10-6-9-11-7-4-5-8-11;;;/h2*4,7H,5-6,9-10H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyCKNVXMGVGUQENF-UHFFFAOYSA-L
MW552.85 g/mol
LogP0.62
Rot. Bonds10

About bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride

bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride (PubChem CID 87846415) has the molecular formula C22H38Cl2O2Si2Zr and a molecular weight of 552.85 g/mol. Its IUPAC name is bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride
PubChem CID87846415
Molecular FormulaC22H38Cl2O2Si2Zr
Molecular Weight552.85 g/mol
Exact Mass550.08
IUPAC Namebis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride
SMILESC[Si](C)(C)OCCCC1=[C-]CC=C1.C[Si](C)(C)OCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C11H19OSi.2ClH.Zr/c2*1-13(2,3)12-10-6-9-11-7-4-5-8-11;;;/h2*4,7H,5-6,9-10H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyCKNVXMGVGUQENF-UHFFFAOYSA-L
XLogP0.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.85
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride?
The IUPAC name of bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride (CID 87846415) is bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride.
What is the SMILES notation for bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride?
The canonical SMILES for bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride is C[Si](C)(C)OCCCC1=[C-]CC=C1.C[Si](C)(C)OCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride?
The InChIKey is CKNVXMGVGUQENF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H19OSi.2ClH.Zr/c2*1-13(2,3)12-10-6-9-11-7-4-5-8-11;;;/h2*4,7H,5-6,9-10H2,1-3H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride?
bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride has a molecular weight of 552.85 g/mol, XLogP of 0.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);zirconium(4+);dichloride is sourced from PubChem (CID 87846415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).