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

C19H30Cl2Zr — CID 87997533

IUPACbis(2-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dihydrochloride
SMILESC=[Zr+2].CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.Cl.Cl
InChIInChI=1S/2C9H13.CH2.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;;;;/h2*4,7H,2-3,5-6H2,1H3;1H2;2*1H;/q2*-1;;;;+2
InChIKeyMSKOWRNIYMOVJC-UHFFFAOYSA-N
MW420.58 g/mol
LogP6.54
Rot. Bonds6

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

bis(2-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dihydrochloride (PubChem CID 87997533) has the molecular formula C19H30Cl2Zr and a molecular weight of 420.58 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dihydrochloride
PubChem CID87997533
Molecular FormulaC19H30Cl2Zr
Molecular Weight420.58 g/mol
Exact Mass418.08
IUPAC Namebis(2-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dihydrochloride
SMILESC=[Zr+2].CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.Cl.Cl
InChIInChI=1S/2C9H13.CH2.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;;;;/h2*4,7H,2-3,5-6H2,1H3;1H2;2*1H;/q2*-1;;;;+2
InChIKeyMSKOWRNIYMOVJC-UHFFFAOYSA-N
XLogP6.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 56.54
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-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dihydrochloride?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dihydrochloride (CID 87997533) is bis(2-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dihydrochloride.
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dihydrochloride?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dihydrochloride is C=[Zr+2].CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.Cl.Cl.
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dihydrochloride?
The InChIKey is MSKOWRNIYMOVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.CH2.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;;;;/h2*4,7H,2-3,5-6H2,1H3;1H2;2*1H;/q2*-1;;;;+2.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dihydrochloride?
bis(2-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dihydrochloride has a molecular weight of 420.58 g/mol, XLogP of 6.54, 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);methylidenezirconium(2+);dihydrochloride is sourced from PubChem (CID 87997533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).