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

C62H73Cl2F3SiZr-2 — CID 159602530

IUPACbis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-cyclohexylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESC[Si](=[Zr+2])CCC(F)(F)F.[Cl-].[Cl-].c1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC34CCC(CC3)C4)[cH-]c2c1.c1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC34CCC(CC3)C4)[cH-]c2c1
InChIInChI=1S/2C29H33.C4H7F3Si.2ClH.Zr/c2*1-2-5-23(6-3-1)24-9-11-25(12-10-24)27-8-4-7-26-17-22(18-28(26)27)20-29-15-13-21(19-29)14-16-29;1-8-3-2-4(5,6)7;;;/h2*4,7-12,17-18,21,23H,1-3,5-6,13-16,19-20H2;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeySBVFEVSGJXAULZ-UHFFFAOYSA-L
MW1065.48 g/mol
LogP12.91
Rot. Bonds10

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

bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-cyclohexylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (PubChem CID 159602530) has the molecular formula C62H73Cl2F3SiZr-2 and a molecular weight of 1065.48 g/mol. Its IUPAC name is bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-cyclohexylphenyl)-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-cyclohexylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
PubChem CID159602530
Molecular FormulaC62H73Cl2F3SiZr-2
Molecular Weight1065.48 g/mol
Exact Mass1062.39
IUPAC Namebis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-cyclohexylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESC[Si](=[Zr+2])CCC(F)(F)F.[Cl-].[Cl-].c1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC34CCC(CC3)C4)[cH-]c2c1.c1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC34CCC(CC3)C4)[cH-]c2c1
InChIInChI=1S/2C29H33.C4H7F3Si.2ClH.Zr/c2*1-2-5-23(6-3-1)24-9-11-25(12-10-24)27-8-4-7-26-17-22(18-28(26)27)20-29-15-13-21(19-29)14-16-29;1-8-3-2-4(5,6)7;;;/h2*4,7-12,17-18,21,23H,1-3,5-6,13-16,19-20H2;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeySBVFEVSGJXAULZ-UHFFFAOYSA-L
XLogP12.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.48
LogP ≤ 512.91
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-cyclohexylphenyl)-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-cyclohexylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (CID 159602530) is bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-cyclohexylphenyl)-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-cyclohexylphenyl)-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-cyclohexylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is C[Si](=[Zr+2])CCC(F)(F)F.[Cl-].[Cl-].c1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC34CCC(CC3)C4)[cH-]c2c1.c1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC34CCC(CC3)C4)[cH-]c2c1.
What is the InChIKey of bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-cyclohexylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The InChIKey is SBVFEVSGJXAULZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H33.C4H7F3Si.2ClH.Zr/c2*1-2-5-23(6-3-1)24-9-11-25(12-10-24)27-8-4-7-26-17-22(18-28(26)27)20-29-15-13-21(19-29)14-16-29;1-8-3-2-4(5,6)7;;;/h2*4,7-12,17-18,21,23H,1-3,5-6,13-16,19-20H2;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-cyclohexylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-cyclohexylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride has a molecular weight of 1065.48 g/mol, XLogP of 12.91, 10 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-cyclohexylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is sourced from PubChem (CID 159602530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).