C96H80F9Ir5N14O16S5-5 — CID 159218848
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,6-dimethylpyrimidine-4-sulfonic acid;pentakis(iridium);isoquinoline-3-sulfonic acid;2-(4-methoxybenzene-6-id-1-yl)pyridine;2-phenyl-4-propan-2-ylpyridine;2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid;1,3,5-triazine-2-sulfonic acid;5-(trifluoromethyl)pyridine-2-sulfonic acid (PubChem CID 159218848) has the molecular formula C96H80F9Ir5N14O16S5-5 and a molecular weight of 2978.18 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,6-dimethylpyrimidine-4-sulfonic acid;pentakis(iridium);isoquinoline-3-sulfonic acid;2-(4-methoxybenzene-6-id-1-yl)pyridine;2-phenyl-4-propan-2-ylpyridine;2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid;1,3,5-triazine-2-sulfonic acid;5-(trifluoromethyl)pyridine-2-sulfonic acid.
| Compound Name | 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,6-dimethylpyrimidine-4-sulfonic acid;pentakis(iridium);isoquinoline-3-sulfonic acid;2-(4-methoxybenzene-6-id-1-yl)pyridine;2-phenyl-4-propan-2-ylpyridine;2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid;1,3,5-triazine-2-sulfonic acid;5-(trifluoromethyl)pyridine-2-sulfonic acid |
|---|---|
| PubChem CID | 159218848 |
| Molecular Formula | C96H80F9Ir5N14O16S5-5 |
| Molecular Weight | 2978.18 g/mol |
| Exact Mass | 2980.25 |
| IUPAC Name | 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,6-dimethylpyrimidine-4-sulfonic acid;pentakis(iridium);isoquinoline-3-sulfonic acid;2-(4-methoxybenzene-6-id-1-yl)pyridine;2-phenyl-4-propan-2-ylpyridine;2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid;1,3,5-triazine-2-sulfonic acid;5-(trifluoromethyl)pyridine-2-sulfonic acid |
| SMILES | CC(C)c1cc[c-]c(-c2ccccn2)c1.CC(C)c1ccnc(-c2[c-]cccc2)c1.COc1c[c-]c(-c2ccccn2)cc1.Cc1cc(S(=O)(=O)O)nc(C)n1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=S(=O)(O)c1cc2ccccc2cn1.O=S(=O)(O)c1ccc(C(F)(F)F)cn1.O=S(=O)(O)c1ncc2ccccc2n1.O=S(=O)(O)c1ncncn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1 |
| InChI | InChI=1S/2C14H14N.C13H6F6N.C12H10NO.C11H8N.C9H7NO3S.C8H6N2O3S.C6H4F3NO3S.C6H8N2O3S.C3H3N3O3S.5Ir/c1-11(2)12-6-5-7-13(10-12)14-8-3-4-9-15-14;1-11(2)13-8-9-15-14(10-13)12-6-4-3-5-7-12;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-14(12,13)9-5-7-3-1-2-4-8(7)6-10-9;11-14(12,13)8-9-5-6-3-1-2-4-7(6)10-8;7-6(8,9)4-1-2-5(10-3-4)14(11,12)13;1-4-3-6(12(9,10)11)8-5(2)7-4;7-10(8,9)3-5-1-4-2-6-3;;;;;/h2*3-6,8-11H,1-2H3;1-5,7H;2-5,7-9H,1H3;1-6,8-9H;1-6H,(H,11,12,13);1-5H,(H,11,12,13);1-3H,(H,11,12,13);3H,1-2H3,(H,9,10,11);1-2H,(H,7,8,9);;;;;/q5*-1;;;;;;;;;; |
| InChIKey | ZPIDWCNGEYAMBO-UHFFFAOYSA-N |
| XLogP | 20.19 |
| TPSA | 461.54 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 145 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2978.18 |
| LogP ≤ 5 | 20.19 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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