C129H103F2Ir4N9O14SSi-4 — CID 159306397
10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;2-(2H-dibenzo-p-dioxin-2-id-1-yl)pyridine;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;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid (PubChem CID 159306397) has the molecular formula C129H103F2Ir4N9O14SSi-4 and a molecular weight of 2870.31 g/mol. Its IUPAC name is 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;2-(2H-dibenzo-p-dioxin-2-id-1-yl)pyridine;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;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid.
| Compound Name | 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;2-(2H-dibenzo-p-dioxin-2-id-1-yl)pyridine;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;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid |
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| PubChem CID | 159306397 |
| Molecular Formula | C129H103F2Ir4N9O14SSi-4 |
| Molecular Weight | 2870.31 g/mol |
| Exact Mass | 2871.56 |
| IUPAC Name | 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;5-cyclopentylpyridine-2-carboxylic acid;2-(2H-dibenzo-p-dioxin-2-id-1-yl)pyridine;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;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid |
| SMILES | CC(C)(C)c1ccc(N2c3ccc(-c4ccccn4)[c-]c3Oc3ccccc32)cc1.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)c1ccc(C2CCCC2)cn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(c1-c1ccccn1)Oc1ccccc1O2.[c-]1ccc2c(c1-c1ccccn1)Oc1ccccc1[Si]2(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C29H20NOSi.C27H23N2O.C18H10F2NO.C17H10NO2.C11H9NO3S.C11H13NO2.C10H13NO2.C6H5NO2.4Ir/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;1-27(2,3)20-12-14-21(15-13-20)29-23-9-4-5-10-25(23)30-26-18-19(11-16-24(26)29)22-8-6-7-17-28-22;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;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;1-5-6(2)8(4)11-9(7(5)3)10(12)13;8-6(9)5-3-1-2-4-7-5;;;;/h1-15,17-21H;4-17H,1-3H3;1-5,7-11H;1-5,7-11H;2-6H,1H3,(H,13,14);5-8H,1-4H2,(H,13,14);1-4H3,(H,12,13);1-4H,(H,8,9);;;;/q4*-1;;;;;;;; |
| InChIKey | QNINPMHLRQZIIO-UHFFFAOYSA-N |
| XLogP | 28.43 |
| TPSA | 310.94 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 160 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2870.31 |
| LogP ≤ 5 | 28.43 |
| 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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