bis(1-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+)

C16H22Zr — CID 173020265

IUPACbis(1-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+)
SMILESCCC1=[C-]C(C)=CC1.CCC1=[C-]C(C)=CC1.[Zr+2]
InChIInChI=1S/2C8H11.Zr/c2*1-3-8-5-4-7(2)6-8;/h2*4H,3,5H2,1-2H3;/q2*-1;+2
InChIKeyBEUFMRTYNSFEGB-UHFFFAOYSA-N
MW305.58 g/mol
LogP4.95
Rot. Bonds2

About bis(1-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+)

bis(1-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+) (PubChem CID 173020265) has the molecular formula C16H22Zr and a molecular weight of 305.58 g/mol. Its IUPAC name is bis(1-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Namebis(1-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+)
PubChem CID173020265
Molecular FormulaC16H22Zr
Molecular Weight305.58 g/mol
Exact Mass304.08
IUPAC Namebis(1-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+)
SMILESCCC1=[C-]C(C)=CC1.CCC1=[C-]C(C)=CC1.[Zr+2]
InChIInChI=1S/2C8H11.Zr/c2*1-3-8-5-4-7(2)6-8;/h2*4H,3,5H2,1-2H3;/q2*-1;+2
InChIKeyBEUFMRTYNSFEGB-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.58
LogP ≤ 54.95
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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Related Compounds

bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride
CID 173225707
1,3-diethylcyclopenta-1,3-diene;zirconium
CID 174769441
1,3-dimethylcyclopenta-1,3-diene;vanadium(2+);dichloride
CID 87182182
1,3-dimethylcyclopenta-1,3-diene;vanadium(4+);trichloride
CID 158137341
3-ethyl-1-methylcyclopenta-1,3-diene;titanium
CID 174601324
3-ethyl-1-methylcyclopenta-1,3-diene;vanadium(4+);trichloride
CID 173258063
bis(1-ethyl-2-methylcyclopenta-1,3-diene);zirconium(2+)
CID 173020247
bis(1,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+)
CID 173280665
bis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride
CID 87674700
CID 173474516
CID 173474516
bis(3-ethyl-1,2-dimethylcyclopenta-1,3-diene);zirconium(2+)
CID 173280213
bis(3-butyl-1-methylcyclopenta-1,3-diene);vanadium(2+)
CID 173204075

Frequently Asked Questions

What is the IUPAC name of bis(1-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of bis(1-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+) (CID 173020265) is bis(1-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for bis(1-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for bis(1-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+) is CCC1=[C-]C(C)=CC1.CCC1=[C-]C(C)=CC1.[Zr+2].
What is the InChIKey of bis(1-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is BEUFMRTYNSFEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H11.Zr/c2*1-3-8-5-4-7(2)6-8;/h2*4H,3,5H2,1-2H3;/q2*-1;+2.
What are the key properties of bis(1-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+)?
bis(1-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 305.58 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 173020265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).