C106H90F32Ir6N12O12-6 — CID 160649909
3-(4-fluoro-2-pyridinyl)-2-methyl-6-(trifluoromethyl)-4H-pyridin-4-ide;4-(4-fluoro-2-pyridinyl)-6-methyl-2-(trifluoromethyl)-3H-pyridin-3-ide;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-methyl-6-(trifluoromethyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide;2-methyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide;6-methyl-2-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyridin-3-ide;6-methyl-2-(trifluoromethyl)-4-[6-(trifluoromethyl)-2-pyridinyl]-3H-pyridin-3-ide (PubChem CID 160649909) has the molecular formula C106H90F32Ir6N12O12-6 and a molecular weight of 3485.20 g/mol. Its IUPAC name is 3-(4-fluoro-2-pyridinyl)-2-methyl-6-(trifluoromethyl)-4H-pyridin-4-ide;4-(4-fluoro-2-pyridinyl)-6-methyl-2-(trifluoromethyl)-3H-pyridin-3-ide;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-methyl-6-(trifluoromethyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide;2-methyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide;6-methyl-2-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyridin-3-ide;6-methyl-2-(trifluoromethyl)-4-[6-(trifluoromethyl)-2-pyridinyl]-3H-pyridin-3-ide.
| Compound Name | 3-(4-fluoro-2-pyridinyl)-2-methyl-6-(trifluoromethyl)-4H-pyridin-4-ide;4-(4-fluoro-2-pyridinyl)-6-methyl-2-(trifluoromethyl)-3H-pyridin-3-ide;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-methyl-6-(trifluoromethyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide;2-methyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide;6-methyl-2-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyridin-3-ide;6-methyl-2-(trifluoromethyl)-4-[6-(trifluoromethyl)-2-pyridinyl]-3H-pyridin-3-ide |
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| PubChem CID | 160649909 |
| Molecular Formula | C106H90F32Ir6N12O12-6 |
| Molecular Weight | 3485.20 g/mol |
| Exact Mass | 3488.41 |
| IUPAC Name | 3-(4-fluoro-2-pyridinyl)-2-methyl-6-(trifluoromethyl)-4H-pyridin-4-ide;4-(4-fluoro-2-pyridinyl)-6-methyl-2-(trifluoromethyl)-3H-pyridin-3-ide;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-methyl-6-(trifluoromethyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide;2-methyl-6-(trifluoromethyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide;6-methyl-2-(trifluoromethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyridin-3-ide;6-methyl-2-(trifluoromethyl)-4-[6-(trifluoromethyl)-2-pyridinyl]-3H-pyridin-3-ide |
| SMILES | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(-c2cc(F)ccn2)[c-]c(C(F)(F)F)n1.Cc1cc(-c2ccc(C(F)(F)F)cn2)[c-]c(C(F)(F)F)n1.Cc1cc(-c2cccc(C(F)(F)F)n2)[c-]c(C(F)(F)F)n1.Cc1nc(C(F)(F)F)c[c-]c1-c1cc(F)ccn1.Cc1nc(C(F)(F)F)c[c-]c1-c1ccc(C(F)(F)F)cn1.Cc1nc(C(F)(F)F)c[c-]c1-c1cccc(C(F)(F)F)n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir] |
| InChI | InChI=1S/4C13H7F6N2.2C12H7F4N2.6C5H8O2.6Ir/c1-7-9(3-5-11(21-7)13(17,18)19)10-4-2-8(6-20-10)12(14,15)16;1-7-4-8(5-11(21-7)13(17,18)19)10-3-2-9(6-20-10)12(14,15)16;1-7-5-8(6-11(20-7)13(17,18)19)9-3-2-4-10(21-9)12(14,15)16;1-7-8(5-6-11(20-7)13(17,18)19)9-3-2-4-10(21-9)12(14,15)16;1-7-4-8(5-11(18-7)12(14,15)16)10-6-9(13)2-3-17-10;1-7-9(10-6-8(13)4-5-17-10)2-3-11(18-7)12(14,15)16;6*1-4(6)3-5(2)7;;;;;;/h2,4-6H,1H3;2-4,6H,1H3;2-5H,1H3;2-4,6H,1H3;2-4,6H,1H3;3-6H,1H3;6*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;;; |
| InChIKey | VXIWGLJEMUJVBI-UHFFFAOYSA-N |
| XLogP | 30.19 |
| TPSA | 378.48 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 168 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3485.20 |
| LogP ≤ 5 | 30.19 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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