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

C52H57Cl2F3SiZr-2 — CID 161473823

IUPACbis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-methylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESC[Si](=[Zr+2])CCC(F)(F)F.Cc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.Cc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.[Cl-].[Cl-]
InChIInChI=1S/2C24H25.C4H7F3Si.2ClH.Zr/c2*1-17-5-7-20(8-6-17)22-4-2-3-21-13-19(14-23(21)22)16-24-11-9-18(15-24)10-12-24;1-8-3-2-4(5,6)7;;;/h2*2-8,13-14,18H,9-12,15-16H2,1H3;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyWMEWOPXJDXUQID-UHFFFAOYSA-L
MW929.24 g/mol
LogP9.43
Rot. Bonds8

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

bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-methylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (PubChem CID 161473823) has the molecular formula C52H57Cl2F3SiZr-2 and a molecular weight of 929.24 g/mol. Its IUPAC name is bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-methylphenyl)-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-methylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
PubChem CID161473823
Molecular FormulaC52H57Cl2F3SiZr-2
Molecular Weight929.24 g/mol
Exact Mass926.26
IUPAC Namebis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-methylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESC[Si](=[Zr+2])CCC(F)(F)F.Cc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.Cc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.[Cl-].[Cl-]
InChIInChI=1S/2C24H25.C4H7F3Si.2ClH.Zr/c2*1-17-5-7-20(8-6-17)22-4-2-3-21-13-19(14-23(21)22)16-24-11-9-18(15-24)10-12-24;1-8-3-2-4(5,6)7;;;/h2*2-8,13-14,18H,9-12,15-16H2,1H3;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyWMEWOPXJDXUQID-UHFFFAOYSA-L
XLogP9.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.24
LogP ≤ 59.43
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-methylphenyl)-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-methylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (CID 161473823) is bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is C[Si](=[Zr+2])CCC(F)(F)F.Cc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.Cc1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.[Cl-].[Cl-].
What is the InChIKey of bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-methylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The InChIKey is WMEWOPXJDXUQID-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H25.C4H7F3Si.2ClH.Zr/c2*1-17-5-7-20(8-6-17)22-4-2-3-21-13-19(14-23(21)22)16-24-11-9-18(15-24)10-12-24;1-8-3-2-4(5,6)7;;;/h2*2-8,13-14,18H,9-12,15-16H2,1H3;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-methylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-methylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride has a molecular weight of 929.24 g/mol, XLogP of 9.43, 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-(4-methylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is sourced from PubChem (CID 161473823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).