bis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride

C20H32Cl2SiZr-2 — CID 87517272

IUPACbis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride
SMILESCCCCC1=CC[C-]=C1.CCCCC1=CC[C-]=C1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/2C9H13.C2H6Si.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;;;/h2*7-8H,2-4,6H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyAIDFUYHLFCXQCR-UHFFFAOYSA-L
MW462.69 g/mol
LogP0.52
Rot. Bonds6

About bis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride

bis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride (PubChem CID 87517272) has the molecular formula C20H32Cl2SiZr-2 and a molecular weight of 462.69 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride
PubChem CID87517272
Molecular FormulaC20H32Cl2SiZr-2
Molecular Weight462.69 g/mol
Exact Mass460.07
IUPAC Namebis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride
SMILESCCCCC1=CC[C-]=C1.CCCCC1=CC[C-]=C1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/2C9H13.C2H6Si.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;;;/h2*7-8H,2-4,6H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyAIDFUYHLFCXQCR-UHFFFAOYSA-L
XLogP0.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.69
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 bis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride (CID 87517272) is bis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride is CCCCC1=CC[C-]=C1.CCCCC1=CC[C-]=C1.C[Si](C)=[Zr+2].[Cl-].[Cl-].
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is AIDFUYHLFCXQCR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13.C2H6Si.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;;;/h2*7-8H,2-4,6H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride?
bis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 462.69 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 87517272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).