About iridium;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
iridium;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 59800462) has the molecular formula C29H19F3IrN4-2
and a molecular weight of 672.71 g/mol. Its IUPAC name is iridium;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
Molecular Properties
| Compound Name | iridium;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine |
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| PubChem CID | 59800462 |
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| Molecular Formula | C29H19F3IrN4-2 |
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| Molecular Weight | 672.71 g/mol |
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| Exact Mass | 673.12 |
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| IUPAC Name | iridium;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine |
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| SMILES | Cc1cc(-c2[c-]ccc3ccccc23)nc2ccccc12.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir] |
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| InChI | InChI=1S/C20H14N.C9H5F3N3.Ir/c1-14-13-20(21-19-12-5-4-9-16(14)19)18-11-6-8-15-7-2-3-10-17(15)18;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-10,12-13H,1H3;1-5H;/q2*-1; |
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| InChIKey | GLTUPHVQTRITDD-UHFFFAOYSA-N |
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| XLogP | 7.28 |
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| TPSA | 52.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 672.71 |
| LogP ≤ 5 | 7.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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 iridium;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of iridium;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 59800462) is iridium;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for iridium;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for iridium;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is Cc1cc(-c2[c-]ccc3ccccc23)nc2ccccc12.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].
What is the InChIKey of iridium;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is GLTUPHVQTRITDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N.C9H5F3N3.Ir/c1-14-13-20(21-19-12-5-4-9-16(14)19)18-11-6-8-15-7-2-3-10-17(15)18;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-10,12-13H,1H3;1-5H;/q2*-1;.
What are the key properties of iridium;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
iridium;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 672.71 g/mol, XLogP of 7.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 59800462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).