bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

C48H56Cl2SiZr-2 — CID 160945298

IUPACbis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
SMILESC[Si](C)=[Zr+2].Cc1cc(C)cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)c1.[Cl-].[Cl-]
InChIInChI=1S/2C23H25.C2H6Si.2ClH.Zr/c2*1-16-10-17(2)12-21(11-16)22-9-5-8-20-14-19(15-23(20)22)13-18-6-3-4-7-18;1-3-2;;;/h2*5,8-12,14-15,18H,3-4,6-7,13H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyMCJIBQICQZQDAE-UHFFFAOYSA-L
MW823.19 g/mol
LogP7.94
Rot. Bonds6

About bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (PubChem CID 160945298) has the molecular formula C48H56Cl2SiZr-2 and a molecular weight of 823.19 g/mol. Its IUPAC name is bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
PubChem CID160945298
Molecular FormulaC48H56Cl2SiZr-2
Molecular Weight823.19 g/mol
Exact Mass820.26
IUPAC Namebis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
SMILESC[Si](C)=[Zr+2].Cc1cc(C)cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)c1.[Cl-].[Cl-]
InChIInChI=1S/2C23H25.C2H6Si.2ClH.Zr/c2*1-16-10-17(2)12-21(11-16)22-9-5-8-20-14-19(15-23(20)22)13-18-6-3-4-7-18;1-3-2;;;/h2*5,8-12,14-15,18H,3-4,6-7,13H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyMCJIBQICQZQDAE-UHFFFAOYSA-L
XLogP7.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.19
LogP ≤ 57.94
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 87474134
CID 87474134
bis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride
CID 158504391
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
bis(2-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
CID 158656579
bis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
CID 160929105
CID 87475973
CID 87475973
CID 140555306
CID 140555306
CID 173088057
CID 173088057
[4-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane;dichlorozirconium
CID 89453317
CID 87323249
CID 87323249
CID 173016341
CID 173016341
4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride
CID 89463920

Frequently Asked Questions

What is the IUPAC name of bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (CID 160945298) is bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is C[Si](C)=[Zr+2].Cc1cc(C)cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)c1.[Cl-].[Cl-].
What is the InChIKey of bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is MCJIBQICQZQDAE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H25.C2H6Si.2ClH.Zr/c2*1-16-10-17(2)12-21(11-16)22-9-5-8-20-14-19(15-23(20)22)13-18-6-3-4-7-18;1-3-2;;;/h2*5,8-12,14-15,18H,3-4,6-7,13H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 823.19 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 160945298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).