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

C19H28Cl2Zr-2 — CID 22617529

IUPACbis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride
SMILESC=[Zr+2].CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-]
InChIInChI=1S/2C9H13.CH2.2ClH.Zr/c2*1-9(2,3)8-6-4-5-7-8;;;;/h2*6-7H,4H2,1-3H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJSWVEIAURHSXQW-UHFFFAOYSA-L
MW418.56 g/mol
LogP-0.58
Rot. Bonds

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

bis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride (PubChem CID 22617529) has the molecular formula C19H28Cl2Zr-2 and a molecular weight of 418.56 g/mol. Its IUPAC name is bis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride
PubChem CID22617529
Molecular FormulaC19H28Cl2Zr-2
Molecular Weight418.56 g/mol
Exact Mass416.06
IUPAC Namebis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride
SMILESC=[Zr+2].CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-]
InChIInChI=1S/2C9H13.CH2.2ClH.Zr/c2*1-9(2,3)8-6-4-5-7-8;;;;/h2*6-7H,4H2,1-3H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJSWVEIAURHSXQW-UHFFFAOYSA-L
XLogP-0.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride?
The IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride (CID 22617529) is bis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride?
The canonical SMILES for bis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride is C=[Zr+2].CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].
What is the InChIKey of bis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride?
The InChIKey is JSWVEIAURHSXQW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13.CH2.2ClH.Zr/c2*1-9(2,3)8-6-4-5-7-8;;;;/h2*6-7H,4H2,1-3H3;1H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride?
bis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride has a molecular weight of 418.56 g/mol, XLogP of -0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride is sourced from PubChem (CID 22617529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).