C175H130F16Ir7N15O21-7 — CID 158211071
3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium) (PubChem CID 158211071) has the molecular formula C175H130F16Ir7N15O21-7 and a molecular weight of 4428.54 g/mol. Its IUPAC name is 3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium).
| Compound Name | 3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium) |
|---|---|
| PubChem CID | 158211071 |
| Molecular Formula | C175H130F16Ir7N15O21-7 |
| Molecular Weight | 4428.54 g/mol |
| Exact Mass | 4431.68 |
| IUPAC Name | 3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium) |
| SMILES | C/C=C\C/C=C/C=C/F.CCc1c(COc2cccnc2C(=O)O)c(CC)c(COc2cccnc2C(=O)O)c(CC)c1COc1cccnc1C(=O)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)cc1.O=C(O)c1ncccc1OCc1ccc(-c2ccc(COc3cccnc3C(=O)O)cc2)cc1.O=C(O)c1ncccc1OCc1ccc(COc2cccnc2C(=O)O)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir] |
| InChI | InChI=1S/C33H33N3O9.C26H20N2O6.C20H16N2O6.7C11H6F2N.C11H8FN.C8H11F.7Ir/c1-4-19-22(16-43-25-10-7-13-34-28(25)31(37)38)20(5-2)24(18-45-27-12-9-15-36-30(27)33(41)42)21(6-3)23(19)17-44-26-11-8-14-35-29(26)32(39)40;29-25(30)23-21(3-1-13-27-23)33-15-17-5-9-19(10-6-17)20-11-7-18(8-12-20)16-34-22-4-2-14-28-24(22)26(31)32;23-19(24)17-15(3-1-9-21-17)27-11-13-5-7-14(8-6-13)12-28-16-4-2-10-22-18(16)20(25)26;7*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-2-3-4-5-6-7-8-9;;;;;;;/h7-15H,4-6,16-18H2,1-3H3,(H,37,38)(H,39,40)(H,41,42);1-14H,15-16H2,(H,29,30)(H,31,32);1-10H,11-12H2,(H,23,24)(H,25,26);7*1-4,6-7H;1-8H;2-3,5-8H,4H2,1H3;;;;;;;/q;;;7*-1;;;;;;;;;/b;;;;;;;;;;;3-2-,6-5+,8-7+;;;;;;; |
| InChIKey | XYKXVPKSVDVTPE-GIAJODOTSA-N |
| XLogP | 38.77 |
| TPSA | 519.06 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 234 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4428.54 |
| LogP ≤ 5 | 38.77 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
|---|