About cycloocta-1,5-diene;ditert-butyl-[[tert-butyl(methyl)phosphaniumyl]methyl]phosphanium;rhodium;trifluoroborane;fluoride
cycloocta-1,5-diene;ditert-butyl-[[tert-butyl(methyl)phosphaniumyl]methyl]phosphanium;rhodium;trifluoroborane;fluoride (PubChem CID 171370942) has the molecular formula C22H46BF4P2Rh+
and a molecular weight of 562.27 g/mol. Its IUPAC name is cycloocta-1,5-diene;ditert-butyl-[[tert-butyl(methyl)phosphaniumyl]methyl]phosphanium;rhodium;trifluoroborane;fluoride.
Molecular Properties
| Compound Name | cycloocta-1,5-diene;ditert-butyl-[[tert-butyl(methyl)phosphaniumyl]methyl]phosphanium;rhodium;trifluoroborane;fluoride |
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| PubChem CID | 171370942 |
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| Molecular Formula | C22H46BF4P2Rh+ |
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| Molecular Weight | 562.27 g/mol |
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| Exact Mass | 562.22 |
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| IUPAC Name | cycloocta-1,5-diene;ditert-butyl-[[tert-butyl(methyl)phosphaniumyl]methyl]phosphanium;rhodium;trifluoroborane;fluoride |
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| SMILES | C1=CCCC=CCC1.C[PH+](C[PH+](C(C)(C)C)C(C)(C)C)C(C)(C)C.FB(F)F.[F-].[Rh] |
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| InChI | InChI=1S/C14H32P2.C8H12.BF3.FH.Rh/c1-12(2,3)15(10)11-16(13(4,5)6)14(7,8)9;1-2-4-6-8-7-5-3-1;2-1(3)4;;/h11H2,1-10H3;1-2,7-8H,3-6H2;;1H;/p+1 |
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| InChIKey | WNNRVJAZPYUSQX-UHFFFAOYSA-O |
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| XLogP | 5.95 |
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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 | 30 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.27 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of cycloocta-1,5-diene;ditert-butyl-[[tert-butyl(methyl)phosphaniumyl]methyl]phosphanium;rhodium;trifluoroborane;fluoride?
The IUPAC name of cycloocta-1,5-diene;ditert-butyl-[[tert-butyl(methyl)phosphaniumyl]methyl]phosphanium;rhodium;trifluoroborane;fluoride (CID 171370942) is cycloocta-1,5-diene;ditert-butyl-[[tert-butyl(methyl)phosphaniumyl]methyl]phosphanium;rhodium;trifluoroborane;fluoride.
What is the SMILES notation for cycloocta-1,5-diene;ditert-butyl-[[tert-butyl(methyl)phosphaniumyl]methyl]phosphanium;rhodium;trifluoroborane;fluoride?
The canonical SMILES for cycloocta-1,5-diene;ditert-butyl-[[tert-butyl(methyl)phosphaniumyl]methyl]phosphanium;rhodium;trifluoroborane;fluoride is C1=CCCC=CCC1.C[PH+](C[PH+](C(C)(C)C)C(C)(C)C)C(C)(C)C.FB(F)F.[F-].[Rh].
What is the InChIKey of cycloocta-1,5-diene;ditert-butyl-[[tert-butyl(methyl)phosphaniumyl]methyl]phosphanium;rhodium;trifluoroborane;fluoride?
The InChIKey is WNNRVJAZPYUSQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H32P2.C8H12.BF3.FH.Rh/c1-12(2,3)15(10)11-16(13(4,5)6)14(7,8)9;1-2-4-6-8-7-5-3-1;2-1(3)4;;/h11H2,1-10H3;1-2,7-8H,3-6H2;;1H;/p+1.
What are the key properties of cycloocta-1,5-diene;ditert-butyl-[[tert-butyl(methyl)phosphaniumyl]methyl]phosphanium;rhodium;trifluoroborane;fluoride?
cycloocta-1,5-diene;ditert-butyl-[[tert-butyl(methyl)phosphaniumyl]methyl]phosphanium;rhodium;trifluoroborane;fluoride has a molecular weight of 562.27 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocta-1,5-diene;ditert-butyl-[[tert-butyl(methyl)phosphaniumyl]methyl]phosphanium;rhodium;trifluoroborane;fluoride is sourced from PubChem (CID 171370942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).