cyclopentylidenezirconium(2+);bis(3-cyclopentyl-1H-inden-1-ide);dichloride

C33H38Cl2Zr-2 — CID 87987673

IUPACcyclopentylidenezirconium(2+);bis(3-cyclopentyl-1H-inden-1-ide);dichloride
SMILES[Cl-].[Cl-].[Zr+2]=C1CCCC1.c1ccc2c(C3CCCC3)c[cH-]c2c1.c1ccc2c(C3CCCC3)c[cH-]c2c1
InChIInChI=1S/2C14H15.C5H8.2ClH.Zr/c2*1-2-6-11(5-1)14-10-9-12-7-3-4-8-13(12)14;1-2-4-5-3-1;;;/h2*3-4,7-11H,1-2,5-6H2;1-4H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUOCAZTFLWSVIPB-UHFFFAOYSA-L
MW596.80 g/mol
LogP3.72
Rot. Bonds2

About cyclopentylidenezirconium(2+);bis(3-cyclopentyl-1H-inden-1-ide);dichloride

cyclopentylidenezirconium(2+);bis(3-cyclopentyl-1H-inden-1-ide);dichloride (PubChem CID 87987673) has the molecular formula C33H38Cl2Zr-2 and a molecular weight of 596.80 g/mol. Its IUPAC name is cyclopentylidenezirconium(2+);bis(3-cyclopentyl-1H-inden-1-ide);dichloride.

Molecular Properties

Compound Namecyclopentylidenezirconium(2+);bis(3-cyclopentyl-1H-inden-1-ide);dichloride
PubChem CID87987673
Molecular FormulaC33H38Cl2Zr-2
Molecular Weight596.80 g/mol
Exact Mass594.14
IUPAC Namecyclopentylidenezirconium(2+);bis(3-cyclopentyl-1H-inden-1-ide);dichloride
SMILES[Cl-].[Cl-].[Zr+2]=C1CCCC1.c1ccc2c(C3CCCC3)c[cH-]c2c1.c1ccc2c(C3CCCC3)c[cH-]c2c1
InChIInChI=1S/2C14H15.C5H8.2ClH.Zr/c2*1-2-6-11(5-1)14-10-9-12-7-3-4-8-13(12)14;1-2-4-5-3-1;;;/h2*3-4,7-11H,1-2,5-6H2;1-4H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUOCAZTFLWSVIPB-UHFFFAOYSA-L
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.80
LogP ≤ 53.72
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 cyclopentylidenezirconium(2+);bis(3-cyclopentyl-1H-inden-1-ide);dichloride?
The IUPAC name of cyclopentylidenezirconium(2+);bis(3-cyclopentyl-1H-inden-1-ide);dichloride (CID 87987673) is cyclopentylidenezirconium(2+);bis(3-cyclopentyl-1H-inden-1-ide);dichloride.
What is the SMILES notation for cyclopentylidenezirconium(2+);bis(3-cyclopentyl-1H-inden-1-ide);dichloride?
The canonical SMILES for cyclopentylidenezirconium(2+);bis(3-cyclopentyl-1H-inden-1-ide);dichloride is [Cl-].[Cl-].[Zr+2]=C1CCCC1.c1ccc2c(C3CCCC3)c[cH-]c2c1.c1ccc2c(C3CCCC3)c[cH-]c2c1.
What is the InChIKey of cyclopentylidenezirconium(2+);bis(3-cyclopentyl-1H-inden-1-ide);dichloride?
The InChIKey is UOCAZTFLWSVIPB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H15.C5H8.2ClH.Zr/c2*1-2-6-11(5-1)14-10-9-12-7-3-4-8-13(12)14;1-2-4-5-3-1;;;/h2*3-4,7-11H,1-2,5-6H2;1-4H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclopentylidenezirconium(2+);bis(3-cyclopentyl-1H-inden-1-ide);dichloride?
cyclopentylidenezirconium(2+);bis(3-cyclopentyl-1H-inden-1-ide);dichloride has a molecular weight of 596.80 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylidenezirconium(2+);bis(3-cyclopentyl-1H-inden-1-ide);dichloride is sourced from PubChem (CID 87987673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).