bis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride

C23H24Cl2Zr-2 — CID 162097269

IUPACbis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride
SMILESCC(=[Zr+2])C(C)C.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.C5H10.2ClH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;1-4-5(2)3;;;/h2*1-7H;5H,1-3H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIRZACKKXUAGTCM-UHFFFAOYSA-L
MW462.58 g/mol
LogP0.51
Rot. Bonds1

About bis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride

bis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride (PubChem CID 162097269) has the molecular formula C23H24Cl2Zr-2 and a molecular weight of 462.58 g/mol. Its IUPAC name is bis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride
PubChem CID162097269
Molecular FormulaC23H24Cl2Zr-2
Molecular Weight462.58 g/mol
Exact Mass460.03
IUPAC Namebis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride
SMILESCC(=[Zr+2])C(C)C.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.C5H10.2ClH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;1-4-5(2)3;;;/h2*1-7H;5H,1-3H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIRZACKKXUAGTCM-UHFFFAOYSA-L
XLogP0.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 50.51
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);3-methylbutan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of bis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride (CID 162097269) is bis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for bis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride is CC(=[Zr+2])C(C)C.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of bis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride?
The InChIKey is IRZACKKXUAGTCM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H7.C5H10.2ClH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;1-4-5(2)3;;;/h2*1-7H;5H,1-3H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride?
bis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride has a molecular weight of 462.58 g/mol, XLogP of 0.51, 1 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);3-methylbutan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 162097269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).