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

C54H49Cl2F15SiZr-2 — CID 159729254

IUPACbis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESC[Si](=[Zr+2])CCC(F)(F)F.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.C4H7F3Si.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;1-8-3-2-4(5,6)7;;;/h2*1-3,8-12,15H,4-7,13-14H2;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyGEFINCVBNAOXEL-UHFFFAOYSA-L
MW1173.17 g/mol
LogP12.89
Rot. Bonds8

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

bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (PubChem CID 159729254) has the molecular formula C54H49Cl2F15SiZr-2 and a molecular weight of 1173.17 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(3,3,3-trifluoropropyl)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(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
PubChem CID159729254
Molecular FormulaC54H49Cl2F15SiZr-2
Molecular Weight1173.17 g/mol
Exact Mass1170.18
IUPAC Namebis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESC[Si](=[Zr+2])CCC(F)(F)F.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.C4H7F3Si.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;1-8-3-2-4(5,6)7;;;/h2*1-3,8-12,15H,4-7,13-14H2;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyGEFINCVBNAOXEL-UHFFFAOYSA-L
XLogP12.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.17
LogP ≤ 512.89
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-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (CID 159729254) is bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is C[Si](=[Zr+2])CCC(F)(F)F.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(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The InChIKey is GEFINCVBNAOXEL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H21F6.C4H7F3Si.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;1-8-3-2-4(5,6)7;;;/h2*1-3,8-12,15H,4-7,13-14H2;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-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride has a molecular weight of 1173.17 g/mol, XLogP of 12.89, 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(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is sourced from PubChem (CID 159729254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).