About 9H-fluoren-9-ide;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol)
9H-fluoren-9-ide;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol) (PubChem CID 87775592) has the molecular formula C36H32F6O2Zr
and a molecular weight of 701.86 g/mol. Its IUPAC name is 9H-fluoren-9-ide;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol).
Molecular Properties
| Compound Name | 9H-fluoren-9-ide;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol) |
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| PubChem CID | 87775592 |
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| Molecular Formula | C36H32F6O2Zr |
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| Molecular Weight | 701.86 g/mol |
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| Exact Mass | 700.14 |
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| IUPAC Name | 9H-fluoren-9-ide;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol) |
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| SMILES | CC(C)=[Zr+2].CC1=CC[C-]=C1.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.c1ccc2c(c1)[cH-]c1ccccc12 |
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| InChI | InChI=1S/C13H9.2C7H5F3O.C6H7.C3H6.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*8-7(9,10)5-1-3-6(11)4-2-5;1-6-4-2-3-5-6;1-3-2;/h1-9H;2*1-4,11H;4-5H,2H2,1H3;1-2H3;/q-1;;;-1;;+2 |
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| InChIKey | CUKRSCRRXBAWGA-UHFFFAOYSA-N |
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| XLogP | 10.98 |
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| TPSA | 40.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 701.86 |
| LogP ≤ 5 | 10.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
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 9H-fluoren-9-ide;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol)?
The IUPAC name of 9H-fluoren-9-ide;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol) (CID 87775592) is 9H-fluoren-9-ide;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol).
What is the SMILES notation for 9H-fluoren-9-ide;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol)?
The canonical SMILES for 9H-fluoren-9-ide;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol) is CC(C)=[Zr+2].CC1=CC[C-]=C1.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of 9H-fluoren-9-ide;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol)?
The InChIKey is CUKRSCRRXBAWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.2C7H5F3O.C6H7.C3H6.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*8-7(9,10)5-1-3-6(11)4-2-5;1-6-4-2-3-5-6;1-3-2;/h1-9H;2*1-4,11H;4-5H,2H2,1H3;1-2H3;/q-1;;;-1;;+2.
What are the key properties of 9H-fluoren-9-ide;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol)?
9H-fluoren-9-ide;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol) has a molecular weight of 701.86 g/mol, XLogP of 10.98, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ide;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);bis(4-(trifluoromethyl)phenol) is sourced from PubChem (CID 87775592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).