bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride

C54H61Cl2F3SiZr-2 — CID 161259797

IUPACbis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESC[Si](=[Zr+2])CCC(F)(F)F.Cc1cc(C)cc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)c1.[Cl-].[Cl-]
InChIInChI=1S/2C25H27.C4H7F3Si.2ClH.Zr/c2*1-17-10-18(2)12-22(11-17)23-5-3-4-21-13-20(14-24(21)23)16-25-8-6-19(15-25)7-9-25;1-8-3-2-4(5,6)7;;;/h2*3-5,10-14,19H,6-9,15-16H2,1-2H3;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUZRVAUGLJPCPRJ-UHFFFAOYSA-L
MW957.29 g/mol
LogP10.05
Rot. Bonds8

About bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride

bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (PubChem CID 161259797) has the molecular formula C54H61Cl2F3SiZr-2 and a molecular weight of 957.29 g/mol. Its IUPAC name is bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
PubChem CID161259797
Molecular FormulaC54H61Cl2F3SiZr-2
Molecular Weight957.29 g/mol
Exact Mass954.29
IUPAC Namebis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESC[Si](=[Zr+2])CCC(F)(F)F.Cc1cc(C)cc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)c1.[Cl-].[Cl-]
InChIInChI=1S/2C25H27.C4H7F3Si.2ClH.Zr/c2*1-17-10-18(2)12-22(11-17)23-5-3-4-21-13-20(14-24(21)23)16-25-8-6-19(15-25)7-9-25;1-8-3-2-4(5,6)7;;;/h2*3-5,10-14,19H,6-9,15-16H2,1-2H3;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUZRVAUGLJPCPRJ-UHFFFAOYSA-L
XLogP10.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.29
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The IUPAC name of bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (CID 161259797) is bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride.
What is the SMILES notation for bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The canonical SMILES for bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is C[Si](=[Zr+2])CCC(F)(F)F.Cc1cc(C)cc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)c1.[Cl-].[Cl-].
What is the InChIKey of bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The InChIKey is UZRVAUGLJPCPRJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H27.C4H7F3Si.2ClH.Zr/c2*1-17-10-18(2)12-22(11-17)23-5-3-4-21-13-20(14-24(21)23)16-25-8-6-19(15-25)7-9-25;1-8-3-2-4(5,6)7;;;/h2*3-5,10-14,19H,6-9,15-16H2,1-2H3;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride has a molecular weight of 957.29 g/mol, XLogP of 10.05, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is sourced from PubChem (CID 161259797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).