dibutylsilylidenezirconium(2+);bis(2,3,7-trimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride

C38H56Cl2SiZr-2 — CID 87864900

IUPACdibutylsilylidenezirconium(2+);bis(2,3,7-trimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride
SMILESCCCC[Si](=[Zr+2])CCCC.Cc1[cH-]c2c(C)ccc(C(C)C)c2c1C.Cc1[cH-]c2c(C)ccc(C(C)C)c2c1C.[Cl-].[Cl-]
InChIInChI=1S/2C15H19.C8H18Si.2ClH.Zr/c2*1-9(2)13-7-6-10(3)14-8-11(4)12(5)15(13)14;1-3-5-7-9-8-6-4-2;;;/h2*6-9H,1-5H3;3-8H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyZPLGKZJDHYIZBM-UHFFFAOYSA-L
MW703.08 g/mol
LogP6.35
Rot. Bonds8

About dibutylsilylidenezirconium(2+);bis(2,3,7-trimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride

dibutylsilylidenezirconium(2+);bis(2,3,7-trimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride (PubChem CID 87864900) has the molecular formula C38H56Cl2SiZr-2 and a molecular weight of 703.08 g/mol. Its IUPAC name is dibutylsilylidenezirconium(2+);bis(2,3,7-trimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride.

Molecular Properties

Compound Namedibutylsilylidenezirconium(2+);bis(2,3,7-trimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride
PubChem CID87864900
Molecular FormulaC38H56Cl2SiZr-2
Molecular Weight703.08 g/mol
Exact Mass700.26
IUPAC Namedibutylsilylidenezirconium(2+);bis(2,3,7-trimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride
SMILESCCCC[Si](=[Zr+2])CCCC.Cc1[cH-]c2c(C)ccc(C(C)C)c2c1C.Cc1[cH-]c2c(C)ccc(C(C)C)c2c1C.[Cl-].[Cl-]
InChIInChI=1S/2C15H19.C8H18Si.2ClH.Zr/c2*1-9(2)13-7-6-10(3)14-8-11(4)12(5)15(13)14;1-3-5-7-9-8-6-4-2;;;/h2*6-9H,1-5H3;3-8H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyZPLGKZJDHYIZBM-UHFFFAOYSA-L
XLogP6.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.08
LogP ≤ 56.35
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 dibutylsilylidenezirconium(2+);bis(2,3,7-trimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride?
The IUPAC name of dibutylsilylidenezirconium(2+);bis(2,3,7-trimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride (CID 87864900) is dibutylsilylidenezirconium(2+);bis(2,3,7-trimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride.
What is the SMILES notation for dibutylsilylidenezirconium(2+);bis(2,3,7-trimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride?
The canonical SMILES for dibutylsilylidenezirconium(2+);bis(2,3,7-trimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride is CCCC[Si](=[Zr+2])CCCC.Cc1[cH-]c2c(C)ccc(C(C)C)c2c1C.Cc1[cH-]c2c(C)ccc(C(C)C)c2c1C.[Cl-].[Cl-].
What is the InChIKey of dibutylsilylidenezirconium(2+);bis(2,3,7-trimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride?
The InChIKey is ZPLGKZJDHYIZBM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H19.C8H18Si.2ClH.Zr/c2*1-9(2)13-7-6-10(3)14-8-11(4)12(5)15(13)14;1-3-5-7-9-8-6-4-2;;;/h2*6-9H,1-5H3;3-8H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dibutylsilylidenezirconium(2+);bis(2,3,7-trimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride?
dibutylsilylidenezirconium(2+);bis(2,3,7-trimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride has a molecular weight of 703.08 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutylsilylidenezirconium(2+);bis(2,3,7-trimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride is sourced from PubChem (CID 87864900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).