Dimethylsilylene(2,3,4,5-tetramethyl-1-cyclopentadienyl)(3-(4-t-butylphenyl)-1-indenyl)zirconium dichloride

C30H38Cl2SiZr-6 — CID 86724413

IUPAC—
SMILESCC(C)(C)c1ccc(-c2c[cH-]c3ccccc23)cc1.CC1=[C-]C(C)C(C)=C1C.[CH3-].[CH3-].[Cl-].[Cl-].[Si]=[Zr]
InChIInChI=1S/C19H19.C9H13.2CH3.2ClH.Si.Zr/c1-19(2,3)16-11-8-15(9-12-16)18-13-10-14-6-4-5-7-17(14)18;1-6-5-7(2)9(4)8(6)3;;;;;;/h4-13H,1-3H3;6H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;/p-2
InChIKeyZYHJOEGUZLCSBX-UHFFFAOYSA-L
MW588.85 g/mol
LogP2.77
Rot. Bonds1

About Dimethylsilylene(2,3,4,5-tetramethyl-1-cyclopentadienyl)(3-(4-t-butylphenyl)-1-indenyl)zirconium dichloride

Dimethylsilylene(2,3,4,5-tetramethyl-1-cyclopentadienyl)(3-(4-t-butylphenyl)-1-indenyl)zirconium dichloride (PubChem CID 86724413) has the molecular formula C30H38Cl2SiZr-6 and a molecular weight of 588.85 g/mol.

Molecular Properties

Compound NameDimethylsilylene(2,3,4,5-tetramethyl-1-cyclopentadienyl)(3-(4-t-butylphenyl)-1-indenyl)zirconium dichloride
PubChem CID86724413
Molecular FormulaC30H38Cl2SiZr-6
Molecular Weight588.85 g/mol
Exact Mass586.12
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2c[cH-]c3ccccc23)cc1.CC1=[C-]C(C)C(C)=C1C.[CH3-].[CH3-].[Cl-].[Cl-].[Si]=[Zr]
InChIInChI=1S/C19H19.C9H13.2CH3.2ClH.Si.Zr/c1-19(2,3)16-11-8-15(9-12-16)18-13-10-14-6-4-5-7-17(14)18;1-6-5-7(2)9(4)8(6)3;;;;;;/h4-13H,1-3H3;6H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;/p-2
InChIKeyZYHJOEGUZLCSBX-UHFFFAOYSA-L
XLogP2.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.85
LogP ≤ 52.77
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

3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
CID 90234101
CID 140645368
CID 140645368
CID 90234884
CID 90234884
CID 140645388
CID 140645388
CID 90235034
CID 90235034
CID 140645375
CID 140645375
CID 140645326
CID 140645326
dimethylsilylidenezirconium(2+);3-phenyl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 90238526
CID 90234571
CID 90234571
3-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium
CID 152512342
CID 140645408
CID 140645408
CID 140645357
CID 140645357

Frequently Asked Questions

What is the IUPAC name of Dimethylsilylene(2,3,4,5-tetramethyl-1-cyclopentadienyl)(3-(4-t-butylphenyl)-1-indenyl)zirconium dichloride?
The IUPAC name of Dimethylsilylene(2,3,4,5-tetramethyl-1-cyclopentadienyl)(3-(4-t-butylphenyl)-1-indenyl)zirconium dichloride (CID 86724413) is not available.
What is the SMILES notation for Dimethylsilylene(2,3,4,5-tetramethyl-1-cyclopentadienyl)(3-(4-t-butylphenyl)-1-indenyl)zirconium dichloride?
The canonical SMILES for Dimethylsilylene(2,3,4,5-tetramethyl-1-cyclopentadienyl)(3-(4-t-butylphenyl)-1-indenyl)zirconium dichloride is CC(C)(C)c1ccc(-c2c[cH-]c3ccccc23)cc1.CC1=[C-]C(C)C(C)=C1C.[CH3-].[CH3-].[Cl-].[Cl-].[Si]=[Zr].
What is the InChIKey of Dimethylsilylene(2,3,4,5-tetramethyl-1-cyclopentadienyl)(3-(4-t-butylphenyl)-1-indenyl)zirconium dichloride?
The InChIKey is ZYHJOEGUZLCSBX-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H19.C9H13.2CH3.2ClH.Si.Zr/c1-19(2,3)16-11-8-15(9-12-16)18-13-10-14-6-4-5-7-17(14)18;1-6-5-7(2)9(4)8(6)3;;;;;;/h4-13H,1-3H3;6H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;/p-2.
What are the key properties of Dimethylsilylene(2,3,4,5-tetramethyl-1-cyclopentadienyl)(3-(4-t-butylphenyl)-1-indenyl)zirconium dichloride?
Dimethylsilylene(2,3,4,5-tetramethyl-1-cyclopentadienyl)(3-(4-t-butylphenyl)-1-indenyl)zirconium dichloride has a molecular weight of 588.85 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethylsilylene(2,3,4,5-tetramethyl-1-cyclopentadienyl)(3-(4-t-butylphenyl)-1-indenyl)zirconium dichloride is sourced from PubChem (CID 86724413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).