About benzhydrylidenezirconium(2+);bis(2-ethyl-4-(3-fluoro-4-phenylphenyl)-4,5-dihydro-1H-azulen-1-ide);dichloride
benzhydrylidenezirconium(2+);bis(2-ethyl-4-(3-fluoro-4-phenylphenyl)-4,5-dihydro-1H-azulen-1-ide);dichloride (PubChem CID 88592948) has the molecular formula C61H50Cl2F2Zr-2
and a molecular weight of 983.20 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);bis(2-ethyl-4-(3-fluoro-4-phenylphenyl)-4,5-dihydro-1H-azulen-1-ide);dichloride.
Molecular Properties
| Compound Name | benzhydrylidenezirconium(2+);bis(2-ethyl-4-(3-fluoro-4-phenylphenyl)-4,5-dihydro-1H-azulen-1-ide);dichloride |
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| PubChem CID | 88592948 |
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| Molecular Formula | C61H50Cl2F2Zr-2 |
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| Molecular Weight | 983.20 g/mol |
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| Exact Mass | 980.23 |
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| IUPAC Name | benzhydrylidenezirconium(2+);bis(2-ethyl-4-(3-fluoro-4-phenylphenyl)-4,5-dihydro-1H-azulen-1-ide);dichloride |
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| SMILES | CCC1=[C-]C2=CC=CCC(c3ccc(-c4ccccc4)c(F)c3)C2=C1.CCC1=[C-]C2=CC=CCC(c3ccc(-c4ccccc4)c(F)c3)C2=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/2C24H20F.C13H10.2ClH.Zr/c2*1-2-17-14-19-10-6-7-11-21(23(19)15-17)20-12-13-22(24(25)16-20)18-8-4-3-5-9-18;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h2*3-10,12-13,15-16,21H,2,11H2,1H3;1-10H;2*1H;/q2*-1;;;;+2/p-2 |
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| InChIKey | RFKJNCPZOKBIRC-UHFFFAOYSA-L |
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| XLogP | 9.89 |
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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 | 8 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 983.20 |
| LogP ≤ 5 | 9.89 |
| 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+);bis(2-ethyl-4-(3-fluoro-4-phenylphenyl)-4,5-dihydro-1H-azulen-1-ide);dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);bis(2-ethyl-4-(3-fluoro-4-phenylphenyl)-4,5-dihydro-1H-azulen-1-ide);dichloride (CID 88592948) is benzhydrylidenezirconium(2+);bis(2-ethyl-4-(3-fluoro-4-phenylphenyl)-4,5-dihydro-1H-azulen-1-ide);dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);bis(2-ethyl-4-(3-fluoro-4-phenylphenyl)-4,5-dihydro-1H-azulen-1-ide);dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);bis(2-ethyl-4-(3-fluoro-4-phenylphenyl)-4,5-dihydro-1H-azulen-1-ide);dichloride is CCC1=[C-]C2=CC=CCC(c3ccc(-c4ccccc4)c(F)c3)C2=C1.CCC1=[C-]C2=CC=CCC(c3ccc(-c4ccccc4)c(F)c3)C2=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);bis(2-ethyl-4-(3-fluoro-4-phenylphenyl)-4,5-dihydro-1H-azulen-1-ide);dichloride?
The InChIKey is RFKJNCPZOKBIRC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H20F.C13H10.2ClH.Zr/c2*1-2-17-14-19-10-6-7-11-21(23(19)15-17)20-12-13-22(24(25)16-20)18-8-4-3-5-9-18;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h2*3-10,12-13,15-16,21H,2,11H2,1H3;1-10H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);bis(2-ethyl-4-(3-fluoro-4-phenylphenyl)-4,5-dihydro-1H-azulen-1-ide);dichloride?
benzhydrylidenezirconium(2+);bis(2-ethyl-4-(3-fluoro-4-phenylphenyl)-4,5-dihydro-1H-azulen-1-ide);dichloride has a molecular weight of 983.20 g/mol, XLogP of 9.89, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);bis(2-ethyl-4-(3-fluoro-4-phenylphenyl)-4,5-dihydro-1H-azulen-1-ide);dichloride is sourced from PubChem (CID 88592948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).