bis(cyclopenta-1,3-diene);2,3-dimethylbuta-1,3-diene;zirconium(2+)

C16H20Zr — CID 22261293

IUPACbis(cyclopenta-1,3-diene);2,3-dimethylbuta-1,3-diene;zirconium(2+)
SMILESC=C(C)C(=C)C.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/C6H10.2C5H5.Zr/c1-5(2)6(3)4;2*1-2-4-5-3-1;/h1,3H2,2,4H3;2*1-3H,4H2;/q;2*-1;+2
InChIKeyOPKAUMMVEYBYMU-UHFFFAOYSA-N
MW303.56 g/mol
LogP4.75
Rot. Bonds1

About bis(cyclopenta-1,3-diene);2,3-dimethylbuta-1,3-diene;zirconium(2+)

bis(cyclopenta-1,3-diene);2,3-dimethylbuta-1,3-diene;zirconium(2+) (PubChem CID 22261293) has the molecular formula C16H20Zr and a molecular weight of 303.56 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);2,3-dimethylbuta-1,3-diene;zirconium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);2,3-dimethylbuta-1,3-diene;zirconium(2+)
PubChem CID22261293
Molecular FormulaC16H20Zr
Molecular Weight303.56 g/mol
Exact Mass302.06
IUPAC Namebis(cyclopenta-1,3-diene);2,3-dimethylbuta-1,3-diene;zirconium(2+)
SMILESC=C(C)C(=C)C.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/C6H10.2C5H5.Zr/c1-5(2)6(3)4;2*1-2-4-5-3-1;/h1,3H2,2,4H3;2*1-3H,4H2;/q;2*-1;+2
InChIKeyOPKAUMMVEYBYMU-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.56
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);2,3-dimethylbuta-1,3-diene;zirconium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);2,3-dimethylbuta-1,3-diene;zirconium(2+) (CID 22261293) is bis(cyclopenta-1,3-diene);2,3-dimethylbuta-1,3-diene;zirconium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);2,3-dimethylbuta-1,3-diene;zirconium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);2,3-dimethylbuta-1,3-diene;zirconium(2+) is C=C(C)C(=C)C.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of bis(cyclopenta-1,3-diene);2,3-dimethylbuta-1,3-diene;zirconium(2+)?
The InChIKey is OPKAUMMVEYBYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.2C5H5.Zr/c1-5(2)6(3)4;2*1-2-4-5-3-1;/h1,3H2,2,4H3;2*1-3H,4H2;/q;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);2,3-dimethylbuta-1,3-diene;zirconium(2+)?
bis(cyclopenta-1,3-diene);2,3-dimethylbuta-1,3-diene;zirconium(2+) has a molecular weight of 303.56 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);2,3-dimethylbuta-1,3-diene;zirconium(2+) is sourced from PubChem (CID 22261293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).