carbanide;2,3-dimethylcyclopenta-1,3-diene;zirconium(4+)

C10H18Zr — CID 22676373

IUPACcarbanide;2,3-dimethylcyclopenta-1,3-diene;zirconium(4+)
SMILESCC1=[C-]CC=C1C.[CH3-].[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C7H9.3CH3.Zr/c1-6-4-3-5-7(6)2;;;;/h4H,3H2,1-2H3;3*1H3;/q4*-1;+4
InChIKeyNIUQSLMPVYFYOC-UHFFFAOYSA-N
MW229.48 g/mol
LogP3.43
Rot. Bonds

About carbanide;2,3-dimethylcyclopenta-1,3-diene;zirconium(4+)

carbanide;2,3-dimethylcyclopenta-1,3-diene;zirconium(4+) (PubChem CID 22676373) has the molecular formula C10H18Zr and a molecular weight of 229.48 g/mol. Its IUPAC name is carbanide;2,3-dimethylcyclopenta-1,3-diene;zirconium(4+).

Molecular Properties

Compound Namecarbanide;2,3-dimethylcyclopenta-1,3-diene;zirconium(4+)
PubChem CID22676373
Molecular FormulaC10H18Zr
Molecular Weight229.48 g/mol
Exact Mass228.05
IUPAC Namecarbanide;2,3-dimethylcyclopenta-1,3-diene;zirconium(4+)
SMILESCC1=[C-]CC=C1C.[CH3-].[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C7H9.3CH3.Zr/c1-6-4-3-5-7(6)2;;;;/h4H,3H2,1-2H3;3*1H3;/q4*-1;+4
InChIKeyNIUQSLMPVYFYOC-UHFFFAOYSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.48
LogP ≤ 53.43
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 carbanide;2,3-dimethylcyclopenta-1,3-diene;zirconium(4+)?
The IUPAC name of carbanide;2,3-dimethylcyclopenta-1,3-diene;zirconium(4+) (CID 22676373) is carbanide;2,3-dimethylcyclopenta-1,3-diene;zirconium(4+).
What is the SMILES notation for carbanide;2,3-dimethylcyclopenta-1,3-diene;zirconium(4+)?
The canonical SMILES for carbanide;2,3-dimethylcyclopenta-1,3-diene;zirconium(4+) is CC1=[C-]CC=C1C.[CH3-].[CH3-].[CH3-].[Zr+4].
What is the InChIKey of carbanide;2,3-dimethylcyclopenta-1,3-diene;zirconium(4+)?
The InChIKey is NIUQSLMPVYFYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9.3CH3.Zr/c1-6-4-3-5-7(6)2;;;;/h4H,3H2,1-2H3;3*1H3;/q4*-1;+4.
What are the key properties of carbanide;2,3-dimethylcyclopenta-1,3-diene;zirconium(4+)?
carbanide;2,3-dimethylcyclopenta-1,3-diene;zirconium(4+) has a molecular weight of 229.48 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2,3-dimethylcyclopenta-1,3-diene;zirconium(4+) is sourced from PubChem (CID 22676373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).