About bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline)
bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline) (PubChem CID 138986766) has the molecular formula C52H42F6N6P2Ru+2
and a molecular weight of 1027.96 g/mol. Its IUPAC name is bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline).
Molecular Properties
| Compound Name | bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline) |
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| PubChem CID | 138986766 |
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| Molecular Formula | C52H42F6N6P2Ru+2 |
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| Molecular Weight | 1027.96 g/mol |
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| Exact Mass | 1028.19 |
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| IUPAC Name | bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline) |
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| SMILES | C[PH+](c1ccccc1)c1ccccc1.C[PH+](c1ccccc1)c1ccccc1.FC(F)(F)c1cc(-c2nccc3ccccc23)n[n-]1.FC(F)(F)c1cc(-c2nccc3ccccc23)n[n-]1.[Ru+2] |
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| InChI | InChI=1S/2C13H7F3N3.2C13H13P.Ru/c2*14-13(15,16)11-7-10(18-19-11)12-9-4-2-1-3-8(9)5-6-17-12;2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;/h2*1-7H;2*2-11H,1H3;/q2*-1;;;+2/p+2 |
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| InChIKey | HLPVNYKQKPHYFK-UHFFFAOYSA-P |
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| XLogP | 11.51 |
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| TPSA | 79.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 67 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1027.96 |
| LogP ≤ 5 | 11.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline)?
The IUPAC name of bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline) (CID 138986766) is bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline).
What is the SMILES notation for bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline)?
The canonical SMILES for bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline) is C[PH+](c1ccccc1)c1ccccc1.C[PH+](c1ccccc1)c1ccccc1.FC(F)(F)c1cc(-c2nccc3ccccc23)n[n-]1.FC(F)(F)c1cc(-c2nccc3ccccc23)n[n-]1.[Ru+2].
What is the InChIKey of bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline)?
The InChIKey is HLPVNYKQKPHYFK-UHFFFAOYSA-P. The full InChI is InChI=1S/2C13H7F3N3.2C13H13P.Ru/c2*14-13(15,16)11-7-10(18-19-11)12-9-4-2-1-3-8(9)5-6-17-12;2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;/h2*1-7H;2*2-11H,1H3;/q2*-1;;;+2/p+2.
What are the key properties of bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline)?
bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline) has a molecular weight of 1027.96 g/mol, XLogP of 11.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline) is sourced from PubChem (CID 138986766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).