C198H246Ir4N8O8S8-4 — CID 163493013
bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;tetrakis(iridium) (PubChem CID 163493013) has the molecular formula C198H246Ir4N8O8S8-4 and a molecular weight of 3891.60 g/mol. Its IUPAC name is bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;tetrakis(iridium).
| Compound Name | bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;tetrakis(iridium) |
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| PubChem CID | 163493013 |
| Molecular Formula | C198H246Ir4N8O8S8-4 |
| Molecular Weight | 3891.60 g/mol |
| Exact Mass | 3891.54 |
| IUPAC Name | bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;tetrakis(iridium) |
| SMILES | 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(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1[c-]c(-c2ncnc3c(C)c(-c4sc(-c5ccc(CC(C)C)cc5)c(C)c4C)sc23)cc(C)c1.Cc1c(-c2ccc(CC(C)C)cc2)sc(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncnc3c2C)c1C.Cc1c(-c2ccc(CC(C)C)cc2)sc(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncnc3c2C)c1C.Cc1c(-c2ccccc2)sc(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncnc3c2C)c1C.[Ir].[Ir].[Ir].[Ir] |
| InChI | InChI=1S/2C37H37N2S2.C33H29N2S2.C31H31N2S2.4C15H28O2.4Ir/c2*1-21(2)17-25-13-15-26(16-14-25)33-22(3)23(4)34(40-33)35-24(5)31-36(41-35)32(39-20-38-31)28-18-27-11-9-10-12-29(27)30(19-28)37(6,7)8;1-19-20(2)30(36-29(19)22-12-8-7-9-13-22)31-21(3)27-32(37-31)28(35-18-34-27)24-16-23-14-10-11-15-25(23)26(17-24)33(4,5)6;1-17(2)12-23-8-10-24(11-9-23)28-20(5)21(6)29(34-28)30-22(7)26-31(35-30)27(33-16-32-26)25-14-18(3)13-19(4)15-25;4*1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;;;;/h2*9-16,19-21H,17H2,1-8H3;7-15,17-18H,1-6H3;8-11,13-14,16-17H,12H2,1-7H3;4*11,16H,7-10H2,1-6H3;;;;/q4*-1;;;;;;;; |
| InChIKey | CJVFZDBJGZOQJJ-UHFFFAOYSA-N |
| XLogP | 60.07 |
| TPSA | 252.32 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 226 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3891.60 |
| LogP ≤ 5 | 60.07 |
| H-Bond Donors ≤ 5 | 4 |
| 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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