About benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride
benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride (PubChem CID 87448541) has the molecular formula C41H38Cl2Zr-2
and a molecular weight of 692.89 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride.
Molecular Properties
| Compound Name | benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride |
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| PubChem CID | 87448541 |
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| Molecular Formula | C41H38Cl2Zr-2 |
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| Molecular Weight | 692.89 g/mol |
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| Exact Mass | 690.14 |
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| IUPAC Name | benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride |
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| SMILES | CCc1ccc2c(c1)[cH-]c1cc(CC)ccc12.Cc1cc2cc[cH-]c2cc1C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C17H17.C13H10.C11H11.2ClH.Zr/c1-3-12-5-7-16-14(9-12)11-15-10-13(4-2)6-8-17(15)16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-6-10-4-3-5-11(10)7-9(8)2;;;/h5-11H,3-4H2,1-2H3;1-10H;3-7H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2 |
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| InChIKey | PNGOHOPXQNQKRW-UHFFFAOYSA-L |
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| XLogP | 4.82 |
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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 | 4 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 692.89 |
| LogP ≤ 5 | 4.82 |
| 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 benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride (CID 87448541) is benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride is CCc1ccc2c(c1)[cH-]c1cc(CC)ccc12.Cc1cc2cc[cH-]c2cc1C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride?
The InChIKey is PNGOHOPXQNQKRW-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H17.C13H10.C11H11.2ClH.Zr/c1-3-12-5-7-16-14(9-12)11-15-10-13(4-2)6-8-17(15)16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-6-10-4-3-5-11(10)7-9(8)2;;;/h5-11H,3-4H2,1-2H3;1-10H;3-7H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride?
benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride has a molecular weight of 692.89 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride is sourced from PubChem (CID 87448541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).