C124H100F2Ir4N10O13SSi-4 — CID 160518720
2-(2H-dibenzo-p-dioxin-2-id-1-yl)pyridine;5,10-dicyclopentyl-1-pyridin-2-yl-2H-phenazin-2-ide;2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;2-(10,10-diphenyl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;tetrakis(iridium);5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;bis(pyridine-2-carboxylic acid);3,4,5,6-tetramethylpyridine-2-carboxylic acid (PubChem CID 160518720) has the molecular formula C124H100F2Ir4N10O13SSi-4 and a molecular weight of 2805.24 g/mol. Its IUPAC name is 2-(2H-dibenzo-p-dioxin-2-id-1-yl)pyridine;5,10-dicyclopentyl-1-pyridin-2-yl-2H-phenazin-2-ide;2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;2-(10,10-diphenyl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;tetrakis(iridium);5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;bis(pyridine-2-carboxylic acid);3,4,5,6-tetramethylpyridine-2-carboxylic acid.
| Compound Name | 2-(2H-dibenzo-p-dioxin-2-id-1-yl)pyridine;5,10-dicyclopentyl-1-pyridin-2-yl-2H-phenazin-2-ide;2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;2-(10,10-diphenyl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;tetrakis(iridium);5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;bis(pyridine-2-carboxylic acid);3,4,5,6-tetramethylpyridine-2-carboxylic acid |
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| PubChem CID | 160518720 |
| Molecular Formula | C124H100F2Ir4N10O13SSi-4 |
| Molecular Weight | 2805.24 g/mol |
| Exact Mass | 2806.55 |
| IUPAC Name | 2-(2H-dibenzo-p-dioxin-2-id-1-yl)pyridine;5,10-dicyclopentyl-1-pyridin-2-yl-2H-phenazin-2-ide;2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;2-(10,10-diphenyl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;tetrakis(iridium);5-(5-methoxythiophen-3-yl)pyridine-2-carboxylic acid;bis(pyridine-2-carboxylic acid);3,4,5,6-tetramethylpyridine-2-carboxylic acid |
| SMILES | COc1cc(-c2ccc(C(=O)O)nc2)cs1.Cc1nc(C(=O)O)c(C)c(C)c1C.FC1(F)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(c1-c1ccccn1)N(C1CCCC1)c1ccccc1N2C1CCCC1.[c-]1ccc2c(c1-c1ccccn1)Oc1ccccc1O2.[c-]1ccc2c(c1-c1ccccn1)Oc1ccccc1[Si]2(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C29H20NOSi.C27H28N3.C18H10F2NO.C17H10NO2.C11H9NO3S.C10H13NO2.2C6H5NO2.4Ir/c1-3-12-22(13-4-1)32(23-14-5-2-6-15-23)27-19-8-7-18-26(27)31-29-24(16-11-20-28(29)32)25-17-9-10-21-30-25;1-2-11-20(10-1)29-24-16-5-6-17-25(24)30(21-12-3-4-13-21)27-22(14-9-18-26(27)29)23-15-7-8-19-28-23;19-18(20)13-7-1-2-9-15(13)22-16-10-5-6-12(17(16)18)14-8-3-4-11-21-14;1-2-9-15-14(8-1)19-16-10-5-6-12(17(16)20-15)13-7-3-4-11-18-13;1-15-10-4-8(6-16-10)7-2-3-9(11(13)14)12-5-7;1-5-6(2)8(4)11-9(7(5)3)10(12)13;2*8-6(9)5-3-1-2-4-7-5;;;;/h1-15,17-21H;5-9,15-21H,1-4,10-13H2;1-5,7-11H;1-5,7-11H;2-6H,1H3,(H,13,14);1-4H3,(H,12,13);2*1-4H,(H,8,9);;;;/q4*-1;;;;;;;; |
| InChIKey | NIPZRDZQBUELCK-UHFFFAOYSA-N |
| XLogP | 26.38 |
| TPSA | 304.95 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 155 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2805.24 |
| LogP ≤ 5 | 26.38 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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