bis(2-(4-tert-butylphenyl)-1H-inden-1-ide);diethylsilylidenezirconium(2+);dichloride

C42H48Cl2SiZr-2 — CID 175882219

IUPACbis(2-(4-tert-butylphenyl)-1H-inden-1-ide);diethylsilylidenezirconium(2+);dichloride
SMILESCC(C)(C)c1ccc(-c2cc3ccccc3[cH-]2)cc1.CC(C)(C)c1ccc(-c2cc3ccccc3[cH-]2)cc1.CC[Si](=[Zr+2])CC.[Cl-].[Cl-]
InChIInChI=1S/2C19H19.C4H10Si.2ClH.Zr/c2*1-19(2,3)18-10-8-14(9-11-18)17-12-15-6-4-5-7-16(15)13-17;1-3-5-4-2;;;/h2*4-13H,1-3H3;3-4H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyAWZTZDGZHYGZMA-UHFFFAOYSA-L
MW743.06 g/mol
LogP6.62
Rot. Bonds4

About bis(2-(4-tert-butylphenyl)-1H-inden-1-ide);diethylsilylidenezirconium(2+);dichloride

bis(2-(4-tert-butylphenyl)-1H-inden-1-ide);diethylsilylidenezirconium(2+);dichloride (PubChem CID 175882219) has the molecular formula C42H48Cl2SiZr-2 and a molecular weight of 743.06 g/mol. Its IUPAC name is bis(2-(4-tert-butylphenyl)-1H-inden-1-ide);diethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2-(4-tert-butylphenyl)-1H-inden-1-ide);diethylsilylidenezirconium(2+);dichloride
PubChem CID175882219
Molecular FormulaC42H48Cl2SiZr-2
Molecular Weight743.06 g/mol
Exact Mass740.20
IUPAC Namebis(2-(4-tert-butylphenyl)-1H-inden-1-ide);diethylsilylidenezirconium(2+);dichloride
SMILESCC(C)(C)c1ccc(-c2cc3ccccc3[cH-]2)cc1.CC(C)(C)c1ccc(-c2cc3ccccc3[cH-]2)cc1.CC[Si](=[Zr+2])CC.[Cl-].[Cl-]
InChIInChI=1S/2C19H19.C4H10Si.2ClH.Zr/c2*1-19(2,3)18-10-8-14(9-11-18)17-12-15-6-4-5-7-16(15)13-17;1-3-5-4-2;;;/h2*4-13H,1-3H3;3-4H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyAWZTZDGZHYGZMA-UHFFFAOYSA-L
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.06
LogP ≤ 56.62
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

2-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide;zirconium(3+);dichloride
CID 23216291
tetrakis(2-(3,5-ditert-butylphenyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride
CID 22283856
dimethylsilylidenetitanium(2+);bis(2-phenyl-1H-inden-1-ide);dichloride
CID 87100881
dimethylsilylidenezirconium(2+);2-methyl-1H-inden-1-ide;2-phenyl-1H-inden-1-ide;dichloride
CID 18369835
ethylidenezirconium(2+);bis(2-phenyl-1H-inden-1-ide)
CID 173282953
bis(2-(4-fluorophenyl)-1H-inden-1-ide);titanium(2+)
CID 161430637
diethylsilylidenezirconium(2+);1H-inden-1-ide;2-methyl-1H-inden-1-ide;dichloride
CID 160943291
magnesium;carbanide;2-phenyl-1H-inden-1-ide
CID 141374926
bis(2-(3,5-dimethylphenyl)-1H-inden-1-ide);zirconium(4+);dichloride
CID 87971540
bis(2-(3,4-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenetitanium(2+);dichloride
CID 162001145
2-methyl-1H-inden-1-ide;2-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 18369824
bis(2,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(7-(1H-inden-1-id-2-yl)-1-methylnaphthalene);bis(titanium(2+));dichloride
CID 19078483

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-tert-butylphenyl)-1H-inden-1-ide);diethylsilylidenezirconium(2+);dichloride?
The IUPAC name of bis(2-(4-tert-butylphenyl)-1H-inden-1-ide);diethylsilylidenezirconium(2+);dichloride (CID 175882219) is bis(2-(4-tert-butylphenyl)-1H-inden-1-ide);diethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(2-(4-tert-butylphenyl)-1H-inden-1-ide);diethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for bis(2-(4-tert-butylphenyl)-1H-inden-1-ide);diethylsilylidenezirconium(2+);dichloride is CC(C)(C)c1ccc(-c2cc3ccccc3[cH-]2)cc1.CC(C)(C)c1ccc(-c2cc3ccccc3[cH-]2)cc1.CC[Si](=[Zr+2])CC.[Cl-].[Cl-].
What is the InChIKey of bis(2-(4-tert-butylphenyl)-1H-inden-1-ide);diethylsilylidenezirconium(2+);dichloride?
The InChIKey is AWZTZDGZHYGZMA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H19.C4H10Si.2ClH.Zr/c2*1-19(2,3)18-10-8-14(9-11-18)17-12-15-6-4-5-7-16(15)13-17;1-3-5-4-2;;;/h2*4-13H,1-3H3;3-4H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-(4-tert-butylphenyl)-1H-inden-1-ide);diethylsilylidenezirconium(2+);dichloride?
bis(2-(4-tert-butylphenyl)-1H-inden-1-ide);diethylsilylidenezirconium(2+);dichloride has a molecular weight of 743.06 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-tert-butylphenyl)-1H-inden-1-ide);diethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 175882219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).