3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride

C21H34Cl2OSiZr — CID 87936362

IUPAC3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.C[Si](C)(C)OCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C11H19OSi.C10H15.2ClH.Zr/c1-13(2,3)12-10-6-9-11-7-4-5-8-11;1-7-6-10(4,5)9(3)8(7)2;;;/h4,7H,5-6,9-10H2,1-3H3;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyLCHWUMOZRXELRM-UHFFFAOYSA-L
MW492.72 g/mol
LogP0.43
Rot. Bonds5

About 3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride

3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 87936362) has the molecular formula C21H34Cl2OSiZr and a molecular weight of 492.72 g/mol. Its IUPAC name is 3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Name3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID87936362
Molecular FormulaC21H34Cl2OSiZr
Molecular Weight492.72 g/mol
Exact Mass490.08
IUPAC Name3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.C[Si](C)(C)OCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C11H19OSi.C10H15.2ClH.Zr/c1-13(2,3)12-10-6-9-11-7-4-5-8-11;1-7-6-10(4,5)9(3)8(7)2;;;/h4,7H,5-6,9-10H2,1-3H3;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyLCHWUMOZRXELRM-UHFFFAOYSA-L
XLogP0.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.72
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of 3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 87936362) is 3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for 3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for 3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride is CC1=[C-]C(C)(C)C(C)=C1C.C[Si](C)(C)OCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is LCHWUMOZRXELRM-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H19OSi.C10H15.2ClH.Zr/c1-13(2,3)12-10-6-9-11-7-4-5-8-11;1-7-6-10(4,5)9(3)8(7)2;;;/h4,7H,5-6,9-10H2,1-3H3;1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 492.72 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 87936362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).