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

C18H26Cl2Zr2 — CID 23212513

IUPACbis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/2C9H13.2ClH.2Zr/c2*1-9(2,3)8-6-4-5-7-8;;;;/h2*4,6H,5H2,1-3H3;2*1H;;/q2*-1;;;2*+2/p-2
InChIKeyMVEYHDCPMNIDNO-UHFFFAOYSA-L
MW495.76 g/mol
LogP-0.55
Rot. Bonds

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

bis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride (PubChem CID 23212513) has the molecular formula C18H26Cl2Zr2 and a molecular weight of 495.76 g/mol. Its IUPAC name is bis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride.

Molecular Properties

Compound Namebis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
PubChem CID23212513
Molecular FormulaC18H26Cl2Zr2
Molecular Weight495.76 g/mol
Exact Mass491.95
IUPAC Namebis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/2C9H13.2ClH.2Zr/c2*1-9(2,3)8-6-4-5-7-8;;;;/h2*4,6H,5H2,1-3H3;2*1H;;/q2*-1;;;2*+2/p-2
InChIKeyMVEYHDCPMNIDNO-UHFFFAOYSA-L
XLogP-0.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.76
LogP ≤ 5-0.55
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);bis(zirconium(2+));dichloride?
The IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride (CID 23212513) is bis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride.
What is the SMILES notation for bis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride?
The canonical SMILES for bis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride is CC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2].[Zr+2].
What is the InChIKey of bis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride?
The InChIKey is MVEYHDCPMNIDNO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13.2ClH.2Zr/c2*1-9(2,3)8-6-4-5-7-8;;;;/h2*4,6H,5H2,1-3H3;2*1H;;/q2*-1;;;2*+2/p-2.
What are the key properties of bis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride?
bis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride has a molecular weight of 495.76 g/mol, XLogP of -0.55, 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);bis(zirconium(2+));dichloride is sourced from PubChem (CID 23212513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).