About bis(2-(2,4-difluorophenyl)-4-methylpyridine);hydron;iridium;1-(pyrazol-1-ylmethyl)pyrazole;hexafluorophosphate
bis(2-(2,4-difluorophenyl)-4-methylpyridine);hydron;iridium;1-(pyrazol-1-ylmethyl)pyrazole;hexafluorophosphate (PubChem CID 174791661) has the molecular formula C31H27F10IrN6P
and a molecular weight of 896.77 g/mol. Its IUPAC name is bis(2-(2,4-difluorophenyl)-4-methylpyridine);hydron;iridium;1-(pyrazol-1-ylmethyl)pyrazole;hexafluorophosphate.
Molecular Properties
| Compound Name | bis(2-(2,4-difluorophenyl)-4-methylpyridine);hydron;iridium;1-(pyrazol-1-ylmethyl)pyrazole;hexafluorophosphate |
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| PubChem CID | 174791661 |
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| Molecular Formula | C31H27F10IrN6P |
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| Molecular Weight | 896.77 g/mol |
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| Exact Mass | 897.15 |
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| IUPAC Name | bis(2-(2,4-difluorophenyl)-4-methylpyridine);hydron;iridium;1-(pyrazol-1-ylmethyl)pyrazole;hexafluorophosphate |
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| SMILES | Cc1ccnc(-c2ccc(F)cc2F)c1.Cc1ccnc(-c2ccc(F)cc2F)c1.F[P-](F)(F)(F)(F)F.[H+].[Ir].c1cnn(Cn2cccn2)c1 |
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| InChI | InChI=1S/2C12H9F2N.C7H8N4.F6P.Ir/c2*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-3-8-10(5-1)7-11-6-2-4-9-11;1-7(2,3,4,5)6;/h2*2-7H,1H3;1-6H,7H2;;/q;;;-1;/p+1 |
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| InChIKey | UQIUTEIRBOVVIA-UHFFFAOYSA-O |
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| XLogP | 10.75 |
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| TPSA | 61.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 896.77 |
| LogP ≤ 5 | 10.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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(2-(2,4-difluorophenyl)-4-methylpyridine);hydron;iridium;1-(pyrazol-1-ylmethyl)pyrazole;hexafluorophosphate?
The IUPAC name of bis(2-(2,4-difluorophenyl)-4-methylpyridine);hydron;iridium;1-(pyrazol-1-ylmethyl)pyrazole;hexafluorophosphate (CID 174791661) is bis(2-(2,4-difluorophenyl)-4-methylpyridine);hydron;iridium;1-(pyrazol-1-ylmethyl)pyrazole;hexafluorophosphate.
What is the SMILES notation for bis(2-(2,4-difluorophenyl)-4-methylpyridine);hydron;iridium;1-(pyrazol-1-ylmethyl)pyrazole;hexafluorophosphate?
The canonical SMILES for bis(2-(2,4-difluorophenyl)-4-methylpyridine);hydron;iridium;1-(pyrazol-1-ylmethyl)pyrazole;hexafluorophosphate is Cc1ccnc(-c2ccc(F)cc2F)c1.Cc1ccnc(-c2ccc(F)cc2F)c1.F[P-](F)(F)(F)(F)F.[H+].[Ir].c1cnn(Cn2cccn2)c1.
What is the InChIKey of bis(2-(2,4-difluorophenyl)-4-methylpyridine);hydron;iridium;1-(pyrazol-1-ylmethyl)pyrazole;hexafluorophosphate?
The InChIKey is UQIUTEIRBOVVIA-UHFFFAOYSA-O. The full InChI is InChI=1S/2C12H9F2N.C7H8N4.F6P.Ir/c2*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-3-8-10(5-1)7-11-6-2-4-9-11;1-7(2,3,4,5)6;/h2*2-7H,1H3;1-6H,7H2;;/q;;;-1;/p+1.
What are the key properties of bis(2-(2,4-difluorophenyl)-4-methylpyridine);hydron;iridium;1-(pyrazol-1-ylmethyl)pyrazole;hexafluorophosphate?
bis(2-(2,4-difluorophenyl)-4-methylpyridine);hydron;iridium;1-(pyrazol-1-ylmethyl)pyrazole;hexafluorophosphate has a molecular weight of 896.77 g/mol, XLogP of 10.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorophenyl)-4-methylpyridine);hydron;iridium;1-(pyrazol-1-ylmethyl)pyrazole;hexafluorophosphate is sourced from PubChem (CID 174791661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).