bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

C62H84Cl2SiZr-2 — CID 159406845

IUPACbis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
SMILESCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCCC1.CCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCCC1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/2C30H39.C2H6Si.2ClH.Zr/c2*1-5-30(18-11-7-6-8-12-19-30)22-23-20-24-14-13-16-25(27(24)21-23)26-15-9-10-17-28(26)29(2,3)4;1-3-2;;;/h2*9-10,13-17,20-21H,5-8,11-12,18-19,22H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyHKIASVDCYLLVHR-UHFFFAOYSA-L
MW1019.57 g/mol
LogP13.21
Rot. Bonds8

About bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (PubChem CID 159406845) has the molecular formula C62H84Cl2SiZr-2 and a molecular weight of 1019.57 g/mol. Its IUPAC name is bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
PubChem CID159406845
Molecular FormulaC62H84Cl2SiZr-2
Molecular Weight1019.57 g/mol
Exact Mass1016.48
IUPAC Namebis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
SMILESCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCCC1.CCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCCC1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/2C30H39.C2H6Si.2ClH.Zr/c2*1-5-30(18-11-7-6-8-12-19-30)22-23-20-24-14-13-16-25(27(24)21-23)26-15-9-10-17-28(26)29(2,3)4;1-3-2;;;/h2*9-10,13-17,20-21H,5-8,11-12,18-19,22H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyHKIASVDCYLLVHR-UHFFFAOYSA-L
XLogP13.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.57
LogP ≤ 513.21
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

4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium
CID 172853160
4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium
CID 150547079
CID 87381627
CID 87381627
CID 87381832
CID 87381832
CID 87381425
CID 87381425
dimethylsilylidenezirconium(2+);bis(2-[(1-ethylcyclohexyl)methyl]-4-(4-ethylphenyl)-1H-inden-1-ide);dichloride
CID 158640964
4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
CID 87531377
dimethylsilylidenezirconium(2+);bis(2-[(1-ethylcyclopentyl)methyl]-4-(4-ethylphenyl)-1H-inden-1-ide);dichloride
CID 158546048
4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
CID 89453384
CID 87381421
CID 87381421
CID 87381909
CID 87381909
CID 173068360
CID 173068360

Frequently Asked Questions

What is the IUPAC name of bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (CID 159406845) is bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is CCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCCC1.CCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCCCC1.C[Si](C)=[Zr+2].[Cl-].[Cl-].
What is the InChIKey of bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is HKIASVDCYLLVHR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H39.C2H6Si.2ClH.Zr/c2*1-5-30(18-11-7-6-8-12-19-30)22-23-20-24-14-13-16-25(27(24)21-23)26-15-9-10-17-28(26)29(2,3)4;1-3-2;;;/h2*9-10,13-17,20-21H,5-8,11-12,18-19,22H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 1019.57 g/mol, XLogP of 13.21, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 159406845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).