About 1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride
1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride (PubChem CID 87112222) has the molecular formula C26H27Cl2Zr
and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride.
Molecular Properties
| Compound Name | 1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride |
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| PubChem CID | 87112222 |
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| Molecular Formula | C26H27Cl2Zr |
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| Molecular Weight | 501.63 g/mol |
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| Exact Mass | 499.05 |
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| IUPAC Name | 1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride |
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| SMILES | CC(C)=c1ccc2c(c1C1=CC(C(C)(C)C)=CC1C)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3] |
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| InChI | InChI=1S/C26H27.2ClH.Zr/c1-16(2)20-11-12-22-21-10-8-7-9-18(21)14-24(22)25(20)23-15-19(13-17(23)3)26(4,5)6;;;/h7-13,15,17H,1-6H3;2*1H;/q-1;;;+3/p-2 |
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| InChIKey | ZYZJNOFQHNPXTL-UHFFFAOYSA-L |
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| XLogP | -0.81 |
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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 | 1 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.63 |
| LogP ≤ 5 | -0.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride?
The IUPAC name of 1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride (CID 87112222) is 1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride.
What is the SMILES notation for 1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride?
The canonical SMILES for 1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride is CC(C)=c1ccc2c(c1C1=CC(C(C)(C)C)=CC1C)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride?
The InChIKey is ZYZJNOFQHNPXTL-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H27.2ClH.Zr/c1-16(2)20-11-12-22-21-10-8-7-9-18(21)14-24(22)25(20)23-15-19(13-17(23)3)26(4,5)6;;;/h7-13,15,17H,1-6H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride?
1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride has a molecular weight of 501.63 g/mol, XLogP of -0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87112222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).