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

C15H27Zr — CID 158830131

IUPACcyclopenta-1,3-diene;bis(2-methanidyl-2-methylpropane);zirconium(3+)
SMILES[CH2-]C(C)(C)C.[CH2-]C(C)(C)C.[Zr+3].c1cc[cH-]c1
InChIInChI=1S/C5H5.2C5H11.Zr/c1-2-4-5-3-1;2*1-5(2,3)4;/h1-5H;2*1H2,2-4H3;/q3*-1;+3
InChIKeyIWYBKJWTDXBGJL-UHFFFAOYSA-N
MW298.60 g/mol
LogP5.14
Rot. Bonds

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

cyclopenta-1,3-diene;bis(2-methanidyl-2-methylpropane);zirconium(3+) (PubChem CID 158830131) has the molecular formula C15H27Zr and a molecular weight of 298.60 g/mol. Its IUPAC name is cyclopenta-1,3-diene;bis(2-methanidyl-2-methylpropane);zirconium(3+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;bis(2-methanidyl-2-methylpropane);zirconium(3+)
PubChem CID158830131
Molecular FormulaC15H27Zr
Molecular Weight298.60 g/mol
Exact Mass297.12
IUPAC Namecyclopenta-1,3-diene;bis(2-methanidyl-2-methylpropane);zirconium(3+)
SMILES[CH2-]C(C)(C)C.[CH2-]C(C)(C)C.[Zr+3].c1cc[cH-]c1
InChIInChI=1S/C5H5.2C5H11.Zr/c1-2-4-5-3-1;2*1-5(2,3)4;/h1-5H;2*1H2,2-4H3;/q3*-1;+3
InChIKeyIWYBKJWTDXBGJL-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.60
LogP ≤ 55.14
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 cyclopenta-1,3-diene;bis(2-methanidyl-2-methylpropane);zirconium(3+)?
The IUPAC name of cyclopenta-1,3-diene;bis(2-methanidyl-2-methylpropane);zirconium(3+) (CID 158830131) is cyclopenta-1,3-diene;bis(2-methanidyl-2-methylpropane);zirconium(3+).
What is the SMILES notation for cyclopenta-1,3-diene;bis(2-methanidyl-2-methylpropane);zirconium(3+)?
The canonical SMILES for cyclopenta-1,3-diene;bis(2-methanidyl-2-methylpropane);zirconium(3+) is [CH2-]C(C)(C)C.[CH2-]C(C)(C)C.[Zr+3].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;bis(2-methanidyl-2-methylpropane);zirconium(3+)?
The InChIKey is IWYBKJWTDXBGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5.2C5H11.Zr/c1-2-4-5-3-1;2*1-5(2,3)4;/h1-5H;2*1H2,2-4H3;/q3*-1;+3.
What are the key properties of cyclopenta-1,3-diene;bis(2-methanidyl-2-methylpropane);zirconium(3+)?
cyclopenta-1,3-diene;bis(2-methanidyl-2-methylpropane);zirconium(3+) has a molecular weight of 298.60 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;bis(2-methanidyl-2-methylpropane);zirconium(3+) is sourced from PubChem (CID 158830131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).