About cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride (PubChem CID 87161290) has the molecular formula C38H42Cl2SiZr
and a molecular weight of 688.97 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride.
Molecular Properties
| Compound Name | cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride |
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| PubChem CID | 87161290 |
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| Molecular Formula | C38H42Cl2SiZr |
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| Molecular Weight | 688.97 g/mol |
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| Exact Mass | 686.15 |
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| IUPAC Name | cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride |
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| SMILES | CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.Cl.Cl.[C-]1=CC=CC1.[Zr+2]=[Si](c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C21H25.C12H10Si.C5H5.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2 |
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| InChIKey | NFLBFDSHWPARMM-UHFFFAOYSA-N |
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| XLogP | 9.80 |
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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 | 2 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 688.97 |
| LogP ≤ 5 | 9.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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 cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride?
The IUPAC name of cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride (CID 87161290) is cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride.
What is the SMILES notation for cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride?
The canonical SMILES for cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.Cl.Cl.[C-]1=CC=CC1.[Zr+2]=[Si](c1ccccc1)c1ccccc1.
What is the InChIKey of cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride?
The InChIKey is NFLBFDSHWPARMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C12H10Si.C5H5.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2.
What are the key properties of cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride?
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride has a molecular weight of 688.97 g/mol, XLogP of 9.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride is sourced from PubChem (CID 87161290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).