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

C56H65Cl2F3SiZr-2 — CID 158755682

IUPACbis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-propylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESCCCc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CCCc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.C[Si](=[Zr+2])CCC(F)(F)F.[Cl-].[Cl-]
InChIInChI=1S/2C26H29.C4H7F3Si.2ClH.Zr/c2*1-2-4-19-7-9-22(10-8-19)24-6-3-5-23-15-21(16-25(23)24)18-26-13-11-20(17-26)12-14-26;1-8-3-2-4(5,6)7;;;/h2*3,5-10,15-16,20H,2,4,11-14,17-18H2,1H3;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyRXUMPYBCCMLRQH-UHFFFAOYSA-L
MW985.35 g/mol
LogP10.72
Rot. Bonds12

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

bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-propylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (PubChem CID 158755682) has the molecular formula C56H65Cl2F3SiZr-2 and a molecular weight of 985.35 g/mol. Its IUPAC name is bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-propylphenyl)-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-(4-propylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
PubChem CID158755682
Molecular FormulaC56H65Cl2F3SiZr-2
Molecular Weight985.35 g/mol
Exact Mass982.32
IUPAC Namebis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-propylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESCCCc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CCCc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.C[Si](=[Zr+2])CCC(F)(F)F.[Cl-].[Cl-]
InChIInChI=1S/2C26H29.C4H7F3Si.2ClH.Zr/c2*1-2-4-19-7-9-22(10-8-19)24-6-3-5-23-15-21(16-25(23)24)18-26-13-11-20(17-26)12-14-26;1-8-3-2-4(5,6)7;;;/h2*3,5-10,15-16,20H,2,4,11-14,17-18H2,1H3;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyRXUMPYBCCMLRQH-UHFFFAOYSA-L
XLogP10.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.35
LogP ≤ 510.72
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-(4-propylphenyl)-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-(4-propylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (CID 158755682) is bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-propylphenyl)-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-(4-propylphenyl)-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-(4-propylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is CCCc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CCCc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.C[Si](=[Zr+2])CCC(F)(F)F.[Cl-].[Cl-].
What is the InChIKey of bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-propylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The InChIKey is RXUMPYBCCMLRQH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H29.C4H7F3Si.2ClH.Zr/c2*1-2-4-19-7-9-22(10-8-19)24-6-3-5-23-15-21(16-25(23)24)18-26-13-11-20(17-26)12-14-26;1-8-3-2-4(5,6)7;;;/h2*3,5-10,15-16,20H,2,4,11-14,17-18H2,1H3;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-(4-propylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-propylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride has a molecular weight of 985.35 g/mol, XLogP of 10.72, 12 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-(4-propylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is sourced from PubChem (CID 158755682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).