bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride

C25H44Cl2O2Si2Zr-2 — CID 87936065

IUPACbis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].C[Si](C)(C)OCCCC1=[C-]CC=C1.C[Si](C)(C)OCCCC1=[C-]CC=C1.[Cl-].[Cl-]
InChIInChI=1S/2C11H19OSi.C3H6.2ClH.Zr/c2*1-13(2,3)12-10-6-9-11-7-4-5-8-11;1-3-2;;;/h2*4,7H,5-6,9-10H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyVMZIUROGCKWABQ-UHFFFAOYSA-L
MW594.93 g/mol
LogP1.37
Rot. Bonds10

About bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride

bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87936065) has the molecular formula C25H44Cl2O2Si2Zr-2 and a molecular weight of 594.93 g/mol. Its IUPAC name is bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride
PubChem CID87936065
Molecular FormulaC25H44Cl2O2Si2Zr-2
Molecular Weight594.93 g/mol
Exact Mass592.13
IUPAC Namebis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].C[Si](C)(C)OCCCC1=[C-]CC=C1.C[Si](C)(C)OCCCC1=[C-]CC=C1.[Cl-].[Cl-]
InChIInChI=1S/2C11H19OSi.C3H6.2ClH.Zr/c2*1-13(2,3)12-10-6-9-11-7-4-5-8-11;1-3-2;;;/h2*4,7H,5-6,9-10H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyVMZIUROGCKWABQ-UHFFFAOYSA-L
XLogP1.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.93
LogP ≤ 51.37
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);propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride (CID 87936065) is bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].C[Si](C)(C)OCCCC1=[C-]CC=C1.C[Si](C)(C)OCCCC1=[C-]CC=C1.[Cl-].[Cl-].
What is the InChIKey of bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is VMZIUROGCKWABQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H19OSi.C3H6.2ClH.Zr/c2*1-13(2,3)12-10-6-9-11-7-4-5-8-11;1-3-2;;;/h2*4,7H,5-6,9-10H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride?
bis(3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane);propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 594.93 g/mol, XLogP of 1.37, 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);propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87936065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).