About 9-(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
9-(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride (PubChem CID 88950667) has the molecular formula C23H23Cl2Zr
and a molecular weight of 461.57 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride.
Molecular Properties
| Compound Name | 9-(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride |
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| PubChem CID | 88950667 |
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| Molecular Formula | C23H23Cl2Zr |
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| Molecular Weight | 461.57 g/mol |
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| Exact Mass | 459.02 |
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| IUPAC Name | 9-(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride |
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| SMILES | CC1=C(C2c3[c-]cccc3-c3ccccc32)CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+3] |
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| InChI | InChI=1S/C23H23.2ClH.Zr/c1-15-13-16(23(2,3)4)14-21(15)22-19-11-7-5-9-17(19)18-10-6-8-12-20(18)22;;;/h5-11,13,22H,14H2,1-4H3;2*1H;/q-1;;;+3/p-2 |
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| InChIKey | QPYYQYBESBFBKJ-UHFFFAOYSA-L |
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| XLogP | 0.30 |
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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 | 26 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 461.57 |
| LogP ≤ 5 | 0.30 |
| 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 9-(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The IUPAC name of 9-(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride (CID 88950667) is 9-(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 9-(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 9-(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride is CC1=C(C2c3[c-]cccc3-c3ccccc32)CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 9-(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The InChIKey is QPYYQYBESBFBKJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H23.2ClH.Zr/c1-15-13-16(23(2,3)4)14-21(15)22-19-11-7-5-9-17(19)18-10-6-8-12-20(18)22;;;/h5-11,13,22H,14H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 9-(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
9-(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride has a molecular weight of 461.57 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 88950667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).