bis(2-butyl-5-methylcyclopenta-1,3-diene);dichlorozirconium(2+)

C20H30Cl2Zr — CID 163183634

IUPACbis(2-butyl-5-methylcyclopenta-1,3-diene);dichlorozirconium(2+)
SMILESCCCCc1cc[c-](C)c1.CCCCc1cc[c-](C)c1.Cl[Zr+2]Cl
InChIInChI=1S/2C10H15.2ClH.Zr/c2*1-3-4-5-10-7-6-9(2)8-10;;;/h2*6-8H,3-5H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyLJKJSEVMTCFGSH-UHFFFAOYSA-L
MW432.59 g/mol
LogP7.49
Rot. Bonds6

About bis(2-butyl-5-methylcyclopenta-1,3-diene);dichlorozirconium(2+)

bis(2-butyl-5-methylcyclopenta-1,3-diene);dichlorozirconium(2+) (PubChem CID 163183634) has the molecular formula C20H30Cl2Zr and a molecular weight of 432.59 g/mol. Its IUPAC name is bis(2-butyl-5-methylcyclopenta-1,3-diene);dichlorozirconium(2+).

Molecular Properties

Compound Namebis(2-butyl-5-methylcyclopenta-1,3-diene);dichlorozirconium(2+)
PubChem CID163183634
Molecular FormulaC20H30Cl2Zr
Molecular Weight432.59 g/mol
Exact Mass430.08
IUPAC Namebis(2-butyl-5-methylcyclopenta-1,3-diene);dichlorozirconium(2+)
SMILESCCCCc1cc[c-](C)c1.CCCCc1cc[c-](C)c1.Cl[Zr+2]Cl
InChIInChI=1S/2C10H15.2ClH.Zr/c2*1-3-4-5-10-7-6-9(2)8-10;;;/h2*6-8H,3-5H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyLJKJSEVMTCFGSH-UHFFFAOYSA-L
XLogP7.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 57.49
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-butyl-5-methylcyclopenta-1,3-diene);dichlorozirconium(2+)?
The IUPAC name of bis(2-butyl-5-methylcyclopenta-1,3-diene);dichlorozirconium(2+) (CID 163183634) is bis(2-butyl-5-methylcyclopenta-1,3-diene);dichlorozirconium(2+).
What is the SMILES notation for bis(2-butyl-5-methylcyclopenta-1,3-diene);dichlorozirconium(2+)?
The canonical SMILES for bis(2-butyl-5-methylcyclopenta-1,3-diene);dichlorozirconium(2+) is CCCCc1cc[c-](C)c1.CCCCc1cc[c-](C)c1.Cl[Zr+2]Cl.
What is the InChIKey of bis(2-butyl-5-methylcyclopenta-1,3-diene);dichlorozirconium(2+)?
The InChIKey is LJKJSEVMTCFGSH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H15.2ClH.Zr/c2*1-3-4-5-10-7-6-9(2)8-10;;;/h2*6-8H,3-5H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-butyl-5-methylcyclopenta-1,3-diene);dichlorozirconium(2+)?
bis(2-butyl-5-methylcyclopenta-1,3-diene);dichlorozirconium(2+) has a molecular weight of 432.59 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyl-5-methylcyclopenta-1,3-diene);dichlorozirconium(2+) is sourced from PubChem (CID 163183634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).