About bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride
bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride (PubChem CID 175841604) has the molecular formula C55H60Cl2O2SiZr-2
and a molecular weight of 943.30 g/mol. Its IUPAC name is bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride.
Molecular Properties
| Compound Name | bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride |
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| PubChem CID | 175841604 |
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| Molecular Formula | C55H60Cl2O2SiZr-2 |
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| Molecular Weight | 943.30 g/mol |
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| Exact Mass | 940.28 |
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| IUPAC Name | bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride |
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| SMILES | Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)c(C)c(C)cc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)c(C)c(C)cc3[cH-]2)o1.[Cl-].[Cl-].[Zr+2]=[Si]1CCC1 |
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| InChI | InChI=1S/2C26H27O.C3H6Si.2ClH.Zr/c2*1-16-13-20-14-21(24-12-7-17(2)27-24)15-23(20)25(18(16)3)19-8-10-22(11-9-19)26(4,5)6;1-2-4-3-1;;;/h2*7-15H,1-6H3;1-3H2;2*1H;/q2*-1;;;;+2/p-2 |
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| InChIKey | WDBLRFYVLPHLFC-UHFFFAOYSA-L |
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| XLogP | 10.35 |
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| TPSA | 26.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 943.30 |
| LogP ≤ 5 | 10.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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 bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride?
The IUPAC name of bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride (CID 175841604) is bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride?
The canonical SMILES for bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride is Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)c(C)c(C)cc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)c(C)c(C)cc3[cH-]2)o1.[Cl-].[Cl-].[Zr+2]=[Si]1CCC1.
What is the InChIKey of bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride?
The InChIKey is WDBLRFYVLPHLFC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H27O.C3H6Si.2ClH.Zr/c2*1-16-13-20-14-21(24-12-7-17(2)27-24)15-23(20)25(18(16)3)19-8-10-22(11-9-19)26(4,5)6;1-2-4-3-1;;;/h2*7-15H,1-6H3;1-3H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride?
bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride has a molecular weight of 943.30 g/mol, XLogP of 10.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 175841604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).