About bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride
bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride (PubChem CID 18365689) has the molecular formula C64H52F2Zr2-2
and a molecular weight of 1041.56 g/mol. Its IUPAC name is bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride.
Molecular Properties
| Compound Name | bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride |
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| PubChem CID | 18365689 |
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| Molecular Formula | C64H52F2Zr2-2 |
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| Molecular Weight | 1041.56 g/mol |
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| Exact Mass | 1038.21 |
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| IUPAC Name | bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride |
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| SMILES | CC1=CC[C-]=C1.CC1=CC[C-]=C1.[F-].[F-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12 |
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| InChI | InChI=1S/2C13H9.2C13H10.2C6H7.2FH.2Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-6-4-2-3-5-6;;;;/h2*1-9H;2*1-10H;2*4-5H,2H2,1H3;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2 |
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| InChIKey | STJICAAPCCIKCU-UHFFFAOYSA-L |
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| XLogP | 10.43 |
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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 | 68 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1041.56 |
| LogP ≤ 5 | 10.43 |
| 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 bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride?
The IUPAC name of bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride (CID 18365689) is bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride.
What is the SMILES notation for bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride?
The canonical SMILES for bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride is CC1=CC[C-]=C1.CC1=CC[C-]=C1.[F-].[F-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride?
The InChIKey is STJICAAPCCIKCU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9.2C13H10.2C6H7.2FH.2Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-6-4-2-3-5-6;;;;/h2*1-9H;2*1-10H;2*4-5H,2H2,1H3;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2.
What are the key properties of bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride?
bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride has a molecular weight of 1041.56 g/mol, XLogP of 10.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride is sourced from PubChem (CID 18365689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).