C146H134F6Ir7N34O-2 — CID 162287330
2-(3-tert-butylpyrazol-1-id-5-yl)-4-methylpyridine;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;tris(2-imidazol-3-id-2-ylpyridine);iridium;hexakis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;pentakis(1-methyl-3-phenyl-2H-imidazol-2-ide);2-pyridin-2-ylbenzimidazol-1-ide (PubChem CID 162287330) has the molecular formula C146H134F6Ir7N34O-2 and a molecular weight of 3840.42 g/mol. Its IUPAC name is 2-(3-tert-butylpyrazol-1-id-5-yl)-4-methylpyridine;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;tris(2-imidazol-3-id-2-ylpyridine);iridium;hexakis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;pentakis(1-methyl-3-phenyl-2H-imidazol-2-ide);2-pyridin-2-ylbenzimidazol-1-ide.
| Compound Name | 2-(3-tert-butylpyrazol-1-id-5-yl)-4-methylpyridine;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;tris(2-imidazol-3-id-2-ylpyridine);iridium;hexakis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;pentakis(1-methyl-3-phenyl-2H-imidazol-2-ide);2-pyridin-2-ylbenzimidazol-1-ide |
|---|---|
| PubChem CID | 162287330 |
| Molecular Formula | C146H134F6Ir7N34O-2 |
| Molecular Weight | 3840.42 g/mol |
| Exact Mass | 3843.88 |
| IUPAC Name | 2-(3-tert-butylpyrazol-1-id-5-yl)-4-methylpyridine;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;tris(2-imidazol-3-id-2-ylpyridine);iridium;hexakis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;pentakis(1-methyl-3-phenyl-2H-imidazol-2-ide);2-pyridin-2-ylbenzimidazol-1-ide |
| SMILES | CC(C)(C)c1cc(-c2ccccn2)[n-]n1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.Cc1ccnc(-c2cc(C(C)(C)C)n[n-]2)c1.OC(c1ccccn1)(C(F)(F)F)C(F)(F)F.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir].c1ccc(-c2nc3ccccc3[n-]2)nc1.c1ccc(-c2ncc[n-]2)nc1.c1ccc(-c2ncc[n-]2)nc1.c1ccc(-c2ncc[n-]2)nc1 |
| InChI | InChI=1S/C14H12N2.C13H11N3.C13H16N3.C12H8N3.C12H14N3.5C10H10N2.C8H5F6NO.3C8H6N3.7Ir/c1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-15-10-16(11-6-3-2-4-7-11)13-12(15)8-5-9-14-13;1-9-5-6-14-10(7-9)11-8-12(16-15-11)13(2,3)4;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;5*1-11-7-8-12(9-11)10-5-3-2-4-6-10;9-7(10,11)6(16,8(12,13)14)5-3-1-2-4-15-5;3*1-2-4-9-7(3-1)8-10-5-6-11-8;;;;;;;/h2-7,9-11H,1H3;2-6,8-10H,1H3;5-8H,1-4H3;1-8H;4-8H,1-3H3;5*2-5,7-9H,1H3;1-4,16H;3*1-6H;;;;;;;/q2*-2;3*-1;5*-2;;3*-1;;6*+3 |
| InChIKey | RHEHGZCFJRTCDL-UHFFFAOYSA-N |
| XLogP | 27.97 |
| TPSA | 330.65 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 194 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3840.42 |
| LogP ≤ 5 | 27.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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