bis(1H-inden-1-ide);propan-2-ylidenezirconium(2+)

C21H20Zr — CID 18431353

IUPACbis(1H-inden-1-ide);propan-2-ylidenezirconium(2+)
SMILESCC(C)=[Zr+2].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.C3H6.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;1-3-2;/h2*1-7H;1-2H3;/q2*-1;;+2
InChIKeyCFYUSDJSVWUBFO-UHFFFAOYSA-N
MW363.62 g/mol
LogP5.86
Rot. Bonds

About bis(1H-inden-1-ide);propan-2-ylidenezirconium(2+)

bis(1H-inden-1-ide);propan-2-ylidenezirconium(2+) (PubChem CID 18431353) has the molecular formula C21H20Zr and a molecular weight of 363.62 g/mol. Its IUPAC name is bis(1H-inden-1-ide);propan-2-ylidenezirconium(2+).

Molecular Properties

Compound Namebis(1H-inden-1-ide);propan-2-ylidenezirconium(2+)
PubChem CID18431353
Molecular FormulaC21H20Zr
Molecular Weight363.62 g/mol
Exact Mass362.06
IUPAC Namebis(1H-inden-1-ide);propan-2-ylidenezirconium(2+)
SMILESCC(C)=[Zr+2].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.C3H6.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;1-3-2;/h2*1-7H;1-2H3;/q2*-1;;+2
InChIKeyCFYUSDJSVWUBFO-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.62
LogP ≤ 55.86
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(1H-inden-1-ide);propan-2-ylidenezirconium(2+)?
The IUPAC name of bis(1H-inden-1-ide);propan-2-ylidenezirconium(2+) (CID 18431353) is bis(1H-inden-1-ide);propan-2-ylidenezirconium(2+).
What is the SMILES notation for bis(1H-inden-1-ide);propan-2-ylidenezirconium(2+)?
The canonical SMILES for bis(1H-inden-1-ide);propan-2-ylidenezirconium(2+) is CC(C)=[Zr+2].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of bis(1H-inden-1-ide);propan-2-ylidenezirconium(2+)?
The InChIKey is CFYUSDJSVWUBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7.C3H6.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;1-3-2;/h2*1-7H;1-2H3;/q2*-1;;+2.
What are the key properties of bis(1H-inden-1-ide);propan-2-ylidenezirconium(2+)?
bis(1H-inden-1-ide);propan-2-ylidenezirconium(2+) has a molecular weight of 363.62 g/mol, XLogP of 5.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-inden-1-ide);propan-2-ylidenezirconium(2+) is sourced from PubChem (CID 18431353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).