About bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (PubChem CID 158666164) has the molecular formula C52H68Cl2SiZr-2
and a molecular weight of 883.33 g/mol. Its IUPAC name is bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.
Molecular Properties
| Compound Name | bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride |
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| PubChem CID | 158666164 |
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| Molecular Formula | C52H68Cl2SiZr-2 |
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| Molecular Weight | 883.33 g/mol |
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| Exact Mass | 880.35 |
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| IUPAC Name | bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride |
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| SMILES | CCCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-] |
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| InChI | InChI=1S/2C25H31.C2H6Si.2ClH.Zr/c2*1-5-6-7-8-10-19-17-21-11-9-12-23(24(21)18-19)20-13-15-22(16-14-20)25(2,3)4;1-3-2;;;/h2*9,11-18H,5-8,10H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2 |
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| InChIKey | LFKCUTTWMJIEHN-UHFFFAOYSA-L |
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| XLogP | 10.08 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 883.33 |
| LogP ≤ 5 | 10.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (CID 158666164) is bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is CCCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-].
What is the InChIKey of bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is LFKCUTTWMJIEHN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H31.C2H6Si.2ClH.Zr/c2*1-5-6-7-8-10-19-17-21-11-9-12-23(24(21)18-19)20-13-15-22(16-14-20)25(2,3)4;1-3-2;;;/h2*9,11-18H,5-8,10H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 883.33 g/mol, XLogP of 10.08, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 158666164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).