bis(2-[[4-(3,5-dimethylphenyl)-1H-inden-1-id-2-yl]methyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride

C60H69Cl2F3SiZr-2 — CID 157493428

IUPACbis(2-[[4-(3,5-dimethylphenyl)-1H-inden-1-id-2-yl]methyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESC[Si](=[Zr+2])CCC(F)(F)F.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4C5CC6CC(C5)CC4C6)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4C5CC6CC(C5)CC4C6)cc23)c1.[Cl-].[Cl-]
InChIInChI=1S/2C28H31.C4H7F3Si.2ClH.Zr/c2*1-17-6-18(2)8-23(7-17)26-5-3-4-22-10-21(16-28(22)26)15-27-24-11-19-9-20(13-24)14-25(27)12-19;1-8-3-2-4(5,6)7;;;/h2*3-8,10,16,19-20,24-25,27H,9,11-15H2,1-2H3;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyHFGWGSLRCPVPTB-UHFFFAOYSA-L
MW1037.42 g/mol
LogP11.03
Rot. Bonds8

About bis(2-[[4-(3,5-dimethylphenyl)-1H-inden-1-id-2-yl]methyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride

bis(2-[[4-(3,5-dimethylphenyl)-1H-inden-1-id-2-yl]methyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (PubChem CID 157493428) has the molecular formula C60H69Cl2F3SiZr-2 and a molecular weight of 1037.42 g/mol. Its IUPAC name is bis(2-[[4-(3,5-dimethylphenyl)-1H-inden-1-id-2-yl]methyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2-[[4-(3,5-dimethylphenyl)-1H-inden-1-id-2-yl]methyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
PubChem CID157493428
Molecular FormulaC60H69Cl2F3SiZr-2
Molecular Weight1037.42 g/mol
Exact Mass1034.36
IUPAC Namebis(2-[[4-(3,5-dimethylphenyl)-1H-inden-1-id-2-yl]methyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESC[Si](=[Zr+2])CCC(F)(F)F.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4C5CC6CC(C5)CC4C6)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4C5CC6CC(C5)CC4C6)cc23)c1.[Cl-].[Cl-]
InChIInChI=1S/2C28H31.C4H7F3Si.2ClH.Zr/c2*1-17-6-18(2)8-23(7-17)26-5-3-4-22-10-21(16-28(22)26)15-27-24-11-19-9-20(13-24)14-25(27)12-19;1-8-3-2-4(5,6)7;;;/h2*3-8,10,16,19-20,24-25,27H,9,11-15H2,1-2H3;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyHFGWGSLRCPVPTB-UHFFFAOYSA-L
XLogP11.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.42
LogP ≤ 511.03
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-[[4-(3,5-dimethylphenyl)-1H-inden-1-id-2-yl]methyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The IUPAC name of bis(2-[[4-(3,5-dimethylphenyl)-1H-inden-1-id-2-yl]methyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (CID 157493428) is bis(2-[[4-(3,5-dimethylphenyl)-1H-inden-1-id-2-yl]methyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride.
What is the SMILES notation for bis(2-[[4-(3,5-dimethylphenyl)-1H-inden-1-id-2-yl]methyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The canonical SMILES for bis(2-[[4-(3,5-dimethylphenyl)-1H-inden-1-id-2-yl]methyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is C[Si](=[Zr+2])CCC(F)(F)F.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4C5CC6CC(C5)CC4C6)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4C5CC6CC(C5)CC4C6)cc23)c1.[Cl-].[Cl-].
What is the InChIKey of bis(2-[[4-(3,5-dimethylphenyl)-1H-inden-1-id-2-yl]methyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The InChIKey is HFGWGSLRCPVPTB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H31.C4H7F3Si.2ClH.Zr/c2*1-17-6-18(2)8-23(7-17)26-5-3-4-22-10-21(16-28(22)26)15-27-24-11-19-9-20(13-24)14-25(27)12-19;1-8-3-2-4(5,6)7;;;/h2*3-8,10,16,19-20,24-25,27H,9,11-15H2,1-2H3;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-[[4-(3,5-dimethylphenyl)-1H-inden-1-id-2-yl]methyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
bis(2-[[4-(3,5-dimethylphenyl)-1H-inden-1-id-2-yl]methyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride has a molecular weight of 1037.42 g/mol, XLogP of 11.03, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[4-(3,5-dimethylphenyl)-1H-inden-1-id-2-yl]methyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is sourced from PubChem (CID 157493428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).