bis(3-(2-bicyclo[2.2.1]heptanyl)-1H-inden-1-ide);cyclopentylidenezirconium(2+);dichloride

C37H42Cl2Zr-2 — CID 87987810

IUPACbis(3-(2-bicyclo[2.2.1]heptanyl)-1H-inden-1-ide);cyclopentylidenezirconium(2+);dichloride
SMILES[Cl-].[Cl-].[Zr+2]=C1CCCC1.c1ccc2c(C3CC4CCC3C4)c[cH-]c2c1.c1ccc2c(C3CC4CCC3C4)c[cH-]c2c1
InChIInChI=1S/2C16H17.C5H8.2ClH.Zr/c2*1-2-4-14-12(3-1)7-8-15(14)16-10-11-5-6-13(16)9-11;1-2-4-5-3-1;;;/h2*1-4,7-8,11,13,16H,5-6,9-10H2;1-4H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPIQUUQILJZLRBY-UHFFFAOYSA-L
MW648.87 g/mol
LogP4.21
Rot. Bonds2

About bis(3-(2-bicyclo[2.2.1]heptanyl)-1H-inden-1-ide);cyclopentylidenezirconium(2+);dichloride

bis(3-(2-bicyclo[2.2.1]heptanyl)-1H-inden-1-ide);cyclopentylidenezirconium(2+);dichloride (PubChem CID 87987810) has the molecular formula C37H42Cl2Zr-2 and a molecular weight of 648.87 g/mol. Its IUPAC name is bis(3-(2-bicyclo[2.2.1]heptanyl)-1H-inden-1-ide);cyclopentylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(3-(2-bicyclo[2.2.1]heptanyl)-1H-inden-1-ide);cyclopentylidenezirconium(2+);dichloride
PubChem CID87987810
Molecular FormulaC37H42Cl2Zr-2
Molecular Weight648.87 g/mol
Exact Mass646.17
IUPAC Namebis(3-(2-bicyclo[2.2.1]heptanyl)-1H-inden-1-ide);cyclopentylidenezirconium(2+);dichloride
SMILES[Cl-].[Cl-].[Zr+2]=C1CCCC1.c1ccc2c(C3CC4CCC3C4)c[cH-]c2c1.c1ccc2c(C3CC4CCC3C4)c[cH-]c2c1
InChIInChI=1S/2C16H17.C5H8.2ClH.Zr/c2*1-2-4-14-12(3-1)7-8-15(14)16-10-11-5-6-13(16)9-11;1-2-4-5-3-1;;;/h2*1-4,7-8,11,13,16H,5-6,9-10H2;1-4H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPIQUUQILJZLRBY-UHFFFAOYSA-L
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.87
LogP ≤ 54.21
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(3-(2-bicyclo[2.2.1]heptanyl)-1H-inden-1-ide);cyclopentylidenezirconium(2+);dichloride?
The IUPAC name of bis(3-(2-bicyclo[2.2.1]heptanyl)-1H-inden-1-ide);cyclopentylidenezirconium(2+);dichloride (CID 87987810) is bis(3-(2-bicyclo[2.2.1]heptanyl)-1H-inden-1-ide);cyclopentylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(3-(2-bicyclo[2.2.1]heptanyl)-1H-inden-1-ide);cyclopentylidenezirconium(2+);dichloride?
The canonical SMILES for bis(3-(2-bicyclo[2.2.1]heptanyl)-1H-inden-1-ide);cyclopentylidenezirconium(2+);dichloride is [Cl-].[Cl-].[Zr+2]=C1CCCC1.c1ccc2c(C3CC4CCC3C4)c[cH-]c2c1.c1ccc2c(C3CC4CCC3C4)c[cH-]c2c1.
What is the InChIKey of bis(3-(2-bicyclo[2.2.1]heptanyl)-1H-inden-1-ide);cyclopentylidenezirconium(2+);dichloride?
The InChIKey is PIQUUQILJZLRBY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H17.C5H8.2ClH.Zr/c2*1-2-4-14-12(3-1)7-8-15(14)16-10-11-5-6-13(16)9-11;1-2-4-5-3-1;;;/h2*1-4,7-8,11,13,16H,5-6,9-10H2;1-4H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(3-(2-bicyclo[2.2.1]heptanyl)-1H-inden-1-ide);cyclopentylidenezirconium(2+);dichloride?
bis(3-(2-bicyclo[2.2.1]heptanyl)-1H-inden-1-ide);cyclopentylidenezirconium(2+);dichloride has a molecular weight of 648.87 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(2-bicyclo[2.2.1]heptanyl)-1H-inden-1-ide);cyclopentylidenezirconium(2+);dichloride is sourced from PubChem (CID 87987810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).