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

C58H65Cl2F3SiZr-2 — CID 157178387

IUPACbis(2-(1-bicyclo[2.2.1]heptanylmethylidene)-4-(4-tert-butylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESCC(C)(C)c1ccc(-c2cccc3c2=CC(=CC24CCC(CC2)C4)[C-]=3)cc1.CC(C)(C)c1ccc(-c2cccc3c2=CC(=CC24CCC(CC2)C4)[C-]=3)cc1.C[Si](=[Zr+2])CCC(F)(F)F.[Cl-].[Cl-]
InChIInChI=1S/2C27H29.C4H7F3Si.2ClH.Zr/c2*1-26(2,3)23-9-7-21(8-10-23)24-6-4-5-22-15-20(16-25(22)24)18-27-13-11-19(17-27)12-14-27;1-8-3-2-4(5,6)7;;;/h2*4-10,16,18-19H,11-14,17H2,1-3H3;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIXCWRRBQQDILER-UHFFFAOYSA-L
MW1009.37 g/mol
LogP7.33
Rot. Bonds6

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

bis(2-(1-bicyclo[2.2.1]heptanylmethylidene)-4-(4-tert-butylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (PubChem CID 157178387) has the molecular formula C58H65Cl2F3SiZr-2 and a molecular weight of 1009.37 g/mol. Its IUPAC name is bis(2-(1-bicyclo[2.2.1]heptanylmethylidene)-4-(4-tert-butylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2-(1-bicyclo[2.2.1]heptanylmethylidene)-4-(4-tert-butylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
PubChem CID157178387
Molecular FormulaC58H65Cl2F3SiZr-2
Molecular Weight1009.37 g/mol
Exact Mass1006.32
IUPAC Namebis(2-(1-bicyclo[2.2.1]heptanylmethylidene)-4-(4-tert-butylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESCC(C)(C)c1ccc(-c2cccc3c2=CC(=CC24CCC(CC2)C4)[C-]=3)cc1.CC(C)(C)c1ccc(-c2cccc3c2=CC(=CC24CCC(CC2)C4)[C-]=3)cc1.C[Si](=[Zr+2])CCC(F)(F)F.[Cl-].[Cl-]
InChIInChI=1S/2C27H29.C4H7F3Si.2ClH.Zr/c2*1-26(2,3)23-9-7-21(8-10-23)24-6-4-5-22-15-20(16-25(22)24)18-27-13-11-19(17-27)12-14-27;1-8-3-2-4(5,6)7;;;/h2*4-10,16,18-19H,11-14,17H2,1-3H3;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIXCWRRBQQDILER-UHFFFAOYSA-L
XLogP7.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.37
LogP ≤ 57.33
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]heptanylmethylidene)-4-(4-tert-butylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The IUPAC name of bis(2-(1-bicyclo[2.2.1]heptanylmethylidene)-4-(4-tert-butylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (CID 157178387) is bis(2-(1-bicyclo[2.2.1]heptanylmethylidene)-4-(4-tert-butylphenyl)-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]heptanylmethylidene)-4-(4-tert-butylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The canonical SMILES for bis(2-(1-bicyclo[2.2.1]heptanylmethylidene)-4-(4-tert-butylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is CC(C)(C)c1ccc(-c2cccc3c2=CC(=CC24CCC(CC2)C4)[C-]=3)cc1.CC(C)(C)c1ccc(-c2cccc3c2=CC(=CC24CCC(CC2)C4)[C-]=3)cc1.C[Si](=[Zr+2])CCC(F)(F)F.[Cl-].[Cl-].
What is the InChIKey of bis(2-(1-bicyclo[2.2.1]heptanylmethylidene)-4-(4-tert-butylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The InChIKey is IXCWRRBQQDILER-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H29.C4H7F3Si.2ClH.Zr/c2*1-26(2,3)23-9-7-21(8-10-23)24-6-4-5-22-15-20(16-25(22)24)18-27-13-11-19(17-27)12-14-27;1-8-3-2-4(5,6)7;;;/h2*4-10,16,18-19H,11-14,17H2,1-3H3;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-(1-bicyclo[2.2.1]heptanylmethylidene)-4-(4-tert-butylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
bis(2-(1-bicyclo[2.2.1]heptanylmethylidene)-4-(4-tert-butylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride has a molecular weight of 1009.37 g/mol, XLogP of 7.33, 6 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]heptanylmethylidene)-4-(4-tert-butylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is sourced from PubChem (CID 157178387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).