About bis(acetonitrile);ditert-butyl(dicyclohexylphosphanylmethyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate)
bis(acetonitrile);ditert-butyl(dicyclohexylphosphanylmethyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate) (PubChem CID 11115539) has the molecular formula C27H48F6N2O6P2PdS2
and a molecular weight of 843.18 g/mol. Its IUPAC name is bis(acetonitrile);ditert-butyl(dicyclohexylphosphanylmethyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate).
Molecular Properties
| Compound Name | bis(acetonitrile);ditert-butyl(dicyclohexylphosphanylmethyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate) |
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| PubChem CID | 11115539 |
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| Molecular Formula | C27H48F6N2O6P2PdS2 |
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| Molecular Weight | 843.18 g/mol |
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| Exact Mass | 842.14 |
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| IUPAC Name | bis(acetonitrile);ditert-butyl(dicyclohexylphosphanylmethyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate) |
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| SMILES | CC#N.CC#N.CC(C)(C)P(CP(C1CCCCC1)C1CCCCC1)C(C)(C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2] |
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| InChI | InChI=1S/C21H42P2.2C2H3N.2CHF3O3S.Pd/c1-20(2,3)23(21(4,5)6)17-22(18-13-9-7-10-14-18)19-15-11-8-12-16-19;2*1-2-3;2*2-1(3,4)8(5,6)7;/h18-19H,7-17H2,1-6H3;2*1H3;2*(H,5,6,7);/q;;;;;+2/p-2 |
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| InChIKey | IXLYWGAZPPIOCV-UHFFFAOYSA-L |
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| XLogP | 9.33 |
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| TPSA | 161.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 843.18 |
| LogP ≤ 5 | 9.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(acetonitrile);ditert-butyl(dicyclohexylphosphanylmethyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(acetonitrile);ditert-butyl(dicyclohexylphosphanylmethyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate) (CID 11115539) is bis(acetonitrile);ditert-butyl(dicyclohexylphosphanylmethyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(acetonitrile);ditert-butyl(dicyclohexylphosphanylmethyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(acetonitrile);ditert-butyl(dicyclohexylphosphanylmethyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate) is CC#N.CC#N.CC(C)(C)P(CP(C1CCCCC1)C1CCCCC1)C(C)(C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2].
What is the InChIKey of bis(acetonitrile);ditert-butyl(dicyclohexylphosphanylmethyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate)?
The InChIKey is IXLYWGAZPPIOCV-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H42P2.2C2H3N.2CHF3O3S.Pd/c1-20(2,3)23(21(4,5)6)17-22(18-13-9-7-10-14-18)19-15-11-8-12-16-19;2*1-2-3;2*2-1(3,4)8(5,6)7;/h18-19H,7-17H2,1-6H3;2*1H3;2*(H,5,6,7);/q;;;;;+2/p-2.
What are the key properties of bis(acetonitrile);ditert-butyl(dicyclohexylphosphanylmethyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate)?
bis(acetonitrile);ditert-butyl(dicyclohexylphosphanylmethyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate) has a molecular weight of 843.18 g/mol, XLogP of 9.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);ditert-butyl(dicyclohexylphosphanylmethyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 11115539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).