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

C54H52Cl2F12SiZr-2 — CID 157073699

IUPACbis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(propyl)silylidene]zirconium(2+);dichloride
SMILESCCC[Si](C)=[Zr+2].FC(F)(F)c1cc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc(C(F)(F)F)c1.[Cl-].[Cl-]
InChIInChI=1S/2C25H21F6.C4H10Si.2ClH.Zr/c2*26-24(27,28)19-10-18(11-20(12-19)25(29,30)31)21-3-1-2-17-8-16(9-22(17)21)14-23-6-4-15(13-23)5-7-23;1-3-4-5-2;;;/h2*1-3,8-12,15H,4-7,13-14H2;3-4H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyCKGJFLYQWLPMCL-UHFFFAOYSA-L
MW1119.20 g/mol
LogP12.34
Rot. Bonds8

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

bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(propyl)silylidene]zirconium(2+);dichloride (PubChem CID 157073699) has the molecular formula C54H52Cl2F12SiZr-2 and a molecular weight of 1119.20 g/mol. Its IUPAC name is bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(propyl)silylidene]zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(propyl)silylidene]zirconium(2+);dichloride
PubChem CID157073699
Molecular FormulaC54H52Cl2F12SiZr-2
Molecular Weight1119.20 g/mol
Exact Mass1116.21
IUPAC Namebis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(propyl)silylidene]zirconium(2+);dichloride
SMILESCCC[Si](C)=[Zr+2].FC(F)(F)c1cc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc(C(F)(F)F)c1.[Cl-].[Cl-]
InChIInChI=1S/2C25H21F6.C4H10Si.2ClH.Zr/c2*26-24(27,28)19-10-18(11-20(12-19)25(29,30)31)21-3-1-2-17-8-16(9-22(17)21)14-23-6-4-15(13-23)5-7-23;1-3-4-5-2;;;/h2*1-3,8-12,15H,4-7,13-14H2;3-4H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyCKGJFLYQWLPMCL-UHFFFAOYSA-L
XLogP12.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.20
LogP ≤ 512.34
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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Related Compounds

CID 87476439
CID 87476439
bis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride
CID 87917419
CID 173088062
CID 173088062
CID 87472250
CID 87472250
CID 87476799
CID 87476799
CID 87473370
CID 87473370
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
CID 173088057
CID 173088057
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-propylcyclopentyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 157338860
CID 173088485
CID 173088485
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-methylcyclopentyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 158132037
bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 160945298

Frequently Asked Questions

What is the IUPAC name of bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(propyl)silylidene]zirconium(2+);dichloride?
The IUPAC name of bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(propyl)silylidene]zirconium(2+);dichloride (CID 157073699) is bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(propyl)silylidene]zirconium(2+);dichloride.
What is the SMILES notation for bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(propyl)silylidene]zirconium(2+);dichloride?
The canonical SMILES for bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(propyl)silylidene]zirconium(2+);dichloride is CCC[Si](C)=[Zr+2].FC(F)(F)c1cc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc(C(F)(F)F)c1.[Cl-].[Cl-].
What is the InChIKey of bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(propyl)silylidene]zirconium(2+);dichloride?
The InChIKey is CKGJFLYQWLPMCL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H21F6.C4H10Si.2ClH.Zr/c2*26-24(27,28)19-10-18(11-20(12-19)25(29,30)31)21-3-1-2-17-8-16(9-22(17)21)14-23-6-4-15(13-23)5-7-23;1-3-4-5-2;;;/h2*1-3,8-12,15H,4-7,13-14H2;3-4H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(propyl)silylidene]zirconium(2+);dichloride?
bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(propyl)silylidene]zirconium(2+);dichloride has a molecular weight of 1119.20 g/mol, XLogP of 12.34, 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-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(propyl)silylidene]zirconium(2+);dichloride is sourced from PubChem (CID 157073699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).