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

C18H26Zr — CID 173280213

IUPACbis(3-ethyl-1,2-dimethylcyclopenta-1,3-diene);zirconium(2+)
SMILESCCC1=[C-]CC(C)=C1C.CCC1=[C-]CC(C)=C1C.[Zr+2]
InChIInChI=1S/2C9H13.Zr/c2*1-4-9-6-5-7(2)8(9)3;/h2*4-5H2,1-3H3;/q2*-1;+2
InChIKeyKSDKMKIRUUZWMQ-UHFFFAOYSA-N
MW333.63 g/mol
LogP5.73
Rot. Bonds2

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

bis(3-ethyl-1,2-dimethylcyclopenta-1,3-diene);zirconium(2+) (PubChem CID 173280213) has the molecular formula C18H26Zr and a molecular weight of 333.63 g/mol. Its IUPAC name is bis(3-ethyl-1,2-dimethylcyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Namebis(3-ethyl-1,2-dimethylcyclopenta-1,3-diene);zirconium(2+)
PubChem CID173280213
Molecular FormulaC18H26Zr
Molecular Weight333.63 g/mol
Exact Mass332.11
IUPAC Namebis(3-ethyl-1,2-dimethylcyclopenta-1,3-diene);zirconium(2+)
SMILESCCC1=[C-]CC(C)=C1C.CCC1=[C-]CC(C)=C1C.[Zr+2]
InChIInChI=1S/2C9H13.Zr/c2*1-4-9-6-5-7(2)8(9)3;/h2*4-5H2,1-3H3;/q2*-1;+2
InChIKeyKSDKMKIRUUZWMQ-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.63
LogP ≤ 55.73
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(3-ethyl-1,2-dimethylcyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of bis(3-ethyl-1,2-dimethylcyclopenta-1,3-diene);zirconium(2+) (CID 173280213) is bis(3-ethyl-1,2-dimethylcyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for bis(3-ethyl-1,2-dimethylcyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for bis(3-ethyl-1,2-dimethylcyclopenta-1,3-diene);zirconium(2+) is CCC1=[C-]CC(C)=C1C.CCC1=[C-]CC(C)=C1C.[Zr+2].
What is the InChIKey of bis(3-ethyl-1,2-dimethylcyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is KSDKMKIRUUZWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.Zr/c2*1-4-9-6-5-7(2)8(9)3;/h2*4-5H2,1-3H3;/q2*-1;+2.
What are the key properties of bis(3-ethyl-1,2-dimethylcyclopenta-1,3-diene);zirconium(2+)?
bis(3-ethyl-1,2-dimethylcyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 333.63 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethyl-1,2-dimethylcyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 173280213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).