bis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

C42H48Cl2SiZr-2 — CID 157153280

IUPACbis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
SMILESC[Si](C)=[Zr+2].Cc1[cH-]c2ccccc2c1-c1ccc(C(C)(C)C)cc1.Cc1[cH-]c2ccccc2c1-c1ccc(C(C)(C)C)cc1.[Cl-].[Cl-]
InChIInChI=1S/2C20H21.C2H6Si.2ClH.Zr/c2*1-14-13-16-7-5-6-8-18(16)19(14)15-9-11-17(12-10-15)20(2,3)4;1-3-2;;;/h2*5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJGLHKWZWTVEGFX-UHFFFAOYSA-L
MW743.06 g/mol
LogP6.46
Rot. Bonds2

About bis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

bis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (PubChem CID 157153280) has the molecular formula C42H48Cl2SiZr-2 and a molecular weight of 743.06 g/mol. Its IUPAC name is bis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
PubChem CID157153280
Molecular FormulaC42H48Cl2SiZr-2
Molecular Weight743.06 g/mol
Exact Mass740.20
IUPAC Namebis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
SMILESC[Si](C)=[Zr+2].Cc1[cH-]c2ccccc2c1-c1ccc(C(C)(C)C)cc1.Cc1[cH-]c2ccccc2c1-c1ccc(C(C)(C)C)cc1.[Cl-].[Cl-]
InChIInChI=1S/2C20H21.C2H6Si.2ClH.Zr/c2*1-14-13-16-7-5-6-8-18(16)19(14)15-9-11-17(12-10-15)20(2,3)4;1-3-2;;;/h2*5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJGLHKWZWTVEGFX-UHFFFAOYSA-L
XLogP6.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.06
LogP ≤ 56.46
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

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Frequently Asked Questions

What is the IUPAC name of bis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of bis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (CID 157153280) is bis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for bis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is C[Si](C)=[Zr+2].Cc1[cH-]c2ccccc2c1-c1ccc(C(C)(C)C)cc1.Cc1[cH-]c2ccccc2c1-c1ccc(C(C)(C)C)cc1.[Cl-].[Cl-].
What is the InChIKey of bis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is JGLHKWZWTVEGFX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H21.C2H6Si.2ClH.Zr/c2*1-14-13-16-7-5-6-8-18(16)19(14)15-9-11-17(12-10-15)20(2,3)4;1-3-2;;;/h2*5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
bis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 743.06 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 157153280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).