C202H264Ir4N4O8S4-4 — CID 157473759
bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine);bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,5,5-tetramethylcyclohexyl)-[1]benzothiolo[2,3-c]pyridine);bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium) (PubChem CID 157473759) has the molecular formula C202H264Ir4N4O8S4-4 and a molecular weight of 3773.49 g/mol. Its IUPAC name is bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine);bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,5,5-tetramethylcyclohexyl)-[1]benzothiolo[2,3-c]pyridine);bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium).
| Compound Name | bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine);bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,5,5-tetramethylcyclohexyl)-[1]benzothiolo[2,3-c]pyridine);bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium) |
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| PubChem CID | 157473759 |
| Molecular Formula | C202H264Ir4N4O8S4-4 |
| Molecular Weight | 3773.49 g/mol |
| Exact Mass | 3773.78 |
| IUPAC Name | bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine);bis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,5,5-tetramethylcyclohexyl)-[1]benzothiolo[2,3-c]pyridine);bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tetrakis(iridium) |
| SMILES | CC(C)(C)c1cc(-c2nccc3c2sc2cc(C4CCC5(CCCCC5)CC4)ccc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2nccc3c2sc2cc(C4CCC5(CCCCC5)CC4)ccc23)[c-]c2ccccc12.CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CC1(C)CC(c2ccc3c(c2)sc2c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc23)CC(C)(C)C1.CC1(C)CC(c2ccc3c(c2)sc2c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc23)CC(C)(C)C1.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.[Ir].[Ir].[Ir].[Ir] |
| InChI | InChI=1S/2C36H38NS.2C35H38NS.C17H32O2.2C15H28O2.C13H24O2.4Ir/c2*1-35(2,3)31-22-27(21-26-9-5-6-10-28(26)31)33-34-30(15-20-37-33)29-12-11-25(23-32(29)38-34)24-13-18-36(19-14-24)16-7-4-8-17-36;2*1-33(2,3)29-17-24(16-23-10-8-9-11-26(23)29)31-32-28(14-15-36-31)27-13-12-22(18-30(27)37-32)25-19-34(4,5)21-35(6,7)20-25;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;2*1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h2*5-6,9-12,15,20,22-24H,4,7-8,13-14,16-19H2,1-3H3;2*8-15,17-18,25H,19-21H2,1-7H3;9-13,16-18H,1-8H3;2*11,16H,7-10H2,1-6H3;9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;; |
| InChIKey | LYDMFJMHHPYSIY-UHFFFAOYSA-N |
| XLogP | 61.34 |
| TPSA | 200.76 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 222 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3773.49 |
| LogP ≤ 5 | 61.34 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 16 |
| 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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