About benzhydrylidenezirconium(2+);6,7-dimethyl-1H-inden-1-ide;9H-fluoren-9-ide
benzhydrylidenezirconium(2+);6,7-dimethyl-1H-inden-1-ide;9H-fluoren-9-ide (PubChem CID 173229693) has the molecular formula C37H30Zr
and a molecular weight of 565.87 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);6,7-dimethyl-1H-inden-1-ide;9H-fluoren-9-ide.
Molecular Properties
| Compound Name | benzhydrylidenezirconium(2+);6,7-dimethyl-1H-inden-1-ide;9H-fluoren-9-ide |
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| PubChem CID | 173229693 |
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| Molecular Formula | C37H30Zr |
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| Molecular Weight | 565.87 g/mol |
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| Exact Mass | 564.14 |
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| IUPAC Name | benzhydrylidenezirconium(2+);6,7-dimethyl-1H-inden-1-ide;9H-fluoren-9-ide |
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| SMILES | Cc1ccc2cc[cH-]c2c1C.[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12 |
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| InChI | InChI=1S/C13H9.C13H10.C11H11.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-6-7-10-4-3-5-11(10)9(8)2;/h1-9H;1-10H;3-7H,1-2H3;/q-1;;-1;+2 |
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| InChIKey | XHUUHUUKXWTMTC-UHFFFAOYSA-N |
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| XLogP | 9.69 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.87 |
| LogP ≤ 5 | 9.69 |
| 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+);6,7-dimethyl-1H-inden-1-ide;9H-fluoren-9-ide?
The IUPAC name of benzhydrylidenezirconium(2+);6,7-dimethyl-1H-inden-1-ide;9H-fluoren-9-ide (CID 173229693) is benzhydrylidenezirconium(2+);6,7-dimethyl-1H-inden-1-ide;9H-fluoren-9-ide.
What is the SMILES notation for benzhydrylidenezirconium(2+);6,7-dimethyl-1H-inden-1-ide;9H-fluoren-9-ide?
The canonical SMILES for benzhydrylidenezirconium(2+);6,7-dimethyl-1H-inden-1-ide;9H-fluoren-9-ide is Cc1ccc2cc[cH-]c2c1C.[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of benzhydrylidenezirconium(2+);6,7-dimethyl-1H-inden-1-ide;9H-fluoren-9-ide?
The InChIKey is XHUUHUUKXWTMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C13H10.C11H11.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-6-7-10-4-3-5-11(10)9(8)2;/h1-9H;1-10H;3-7H,1-2H3;/q-1;;-1;+2.
What are the key properties of benzhydrylidenezirconium(2+);6,7-dimethyl-1H-inden-1-ide;9H-fluoren-9-ide?
benzhydrylidenezirconium(2+);6,7-dimethyl-1H-inden-1-ide;9H-fluoren-9-ide has a molecular weight of 565.87 g/mol, XLogP of 9.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);6,7-dimethyl-1H-inden-1-ide;9H-fluoren-9-ide is sourced from PubChem (CID 173229693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).