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

C58H69Cl2F3SiZr-2 — CID 158364887

IUPACbis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-butan-2-ylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESCCC(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CCC(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.C[Si](=[Zr+2])CCC(F)(F)F.[Cl-].[Cl-]
InChIInChI=1S/2C27H31.C4H7F3Si.2ClH.Zr/c2*1-3-19(2)22-7-9-23(10-8-22)25-6-4-5-24-15-21(16-26(24)25)18-27-13-11-20(17-27)12-14-27;1-8-3-2-4(5,6)7;;;/h2*4-10,15-16,19-20H,3,11-14,17-18H2,1-2H3;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyBLAPBPSQIQBSBI-UHFFFAOYSA-L
MW1013.40 g/mol
LogP11.84
Rot. Bonds12

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

bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-butan-2-ylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (PubChem CID 158364887) has the molecular formula C58H69Cl2F3SiZr-2 and a molecular weight of 1013.40 g/mol. Its IUPAC name is bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-butan-2-ylphenyl)-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-butan-2-ylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
PubChem CID158364887
Molecular FormulaC58H69Cl2F3SiZr-2
Molecular Weight1013.40 g/mol
Exact Mass1010.36
IUPAC Namebis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-butan-2-ylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESCCC(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CCC(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.C[Si](=[Zr+2])CCC(F)(F)F.[Cl-].[Cl-]
InChIInChI=1S/2C27H31.C4H7F3Si.2ClH.Zr/c2*1-3-19(2)22-7-9-23(10-8-22)25-6-4-5-24-15-21(16-26(24)25)18-27-13-11-20(17-27)12-14-27;1-8-3-2-4(5,6)7;;;/h2*4-10,15-16,19-20H,3,11-14,17-18H2,1-2H3;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyBLAPBPSQIQBSBI-UHFFFAOYSA-L
XLogP11.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.40
LogP ≤ 511.84
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-butan-2-ylphenyl)-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-butan-2-ylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (CID 158364887) is bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-butan-2-ylphenyl)-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-butan-2-ylphenyl)-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-butan-2-ylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is CCC(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CCC(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.C[Si](=[Zr+2])CCC(F)(F)F.[Cl-].[Cl-].
What is the InChIKey of bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-butan-2-ylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The InChIKey is BLAPBPSQIQBSBI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H31.C4H7F3Si.2ClH.Zr/c2*1-3-19(2)22-7-9-23(10-8-22)25-6-4-5-24-15-21(16-26(24)25)18-27-13-11-20(17-27)12-14-27;1-8-3-2-4(5,6)7;;;/h2*4-10,15-16,19-20H,3,11-14,17-18H2,1-2H3;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-butan-2-ylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-(4-butan-2-ylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride has a molecular weight of 1013.40 g/mol, XLogP of 11.84, 12 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-butan-2-ylphenyl)-1H-inden-1-ide);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is sourced from PubChem (CID 158364887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).