C214H150Ir2N15O2S2-3 — CID 158061815
3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;N,N-diphenyl-4-[7-[4-(N-phenylanilino)phenyl]-4,8-bis(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]aniline;bis(iridium);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole (PubChem CID 158061815) has the molecular formula C214H150Ir2N15O2S2-3 and a molecular weight of 3412.22 g/mol. Its IUPAC name is 3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;N,N-diphenyl-4-[7-[4-(N-phenylanilino)phenyl]-4,8-bis(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]aniline;bis(iridium);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole.
| Compound Name | 3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;N,N-diphenyl-4-[7-[4-(N-phenylanilino)phenyl]-4,8-bis(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]aniline;bis(iridium);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole |
|---|---|
| PubChem CID | 158061815 |
| Molecular Formula | C214H150Ir2N15O2S2-3 |
| Molecular Weight | 3412.22 g/mol |
| Exact Mass | 3411.08 |
| IUPAC Name | 3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;N,N-diphenyl-4-[7-[4-(N-phenylanilino)phenyl]-4,8-bis(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]aniline;bis(iridium);2-phenyl-1-(2,4,6-trimethylphenyl)imidazole |
| SMILES | Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(Cn2c3ccccc3c3cc(-c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc5c4sc4ccccc45)ccc32)cc(C)c1-n1ccnc1-c1[c-]cccc1.Cc1nn(-c2[c-]cccc2)c(C)c1-c1ccc2oc3c(-n4c5ccccc5c5ccccc54)cc(-c4nc(C)n(-c5ccc6oc7ccccc7c6c5)c4C)cc3c2c1.[Ir].[Ir].c1ccc(N(c2ccccc2)c2ccc(-c3cc4sc5c(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc5c4cc3-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2)cc1 |
| InChI | InChI=1S/C84H56N4S.C60H41N4S.C52H36N5O2.C18H17N2.2Ir/c1-7-23-61(24-8-1)85(62-25-9-2-10-26-62)67-45-39-57(40-46-67)69-51-52-74-77-55-75(59-43-49-72-70-35-19-21-37-78(70)87(80(72)53-59)65-31-15-5-16-32-65)76(58-41-47-68(48-42-58)86(63-27-11-3-12-28-63)64-29-13-4-14-30-64)56-82(77)89-84(74)83(69)60-44-50-73-71-36-20-22-38-79(71)88(81(73)54-60)66-33-17-6-18-34-66;1-38-31-40(32-39(2)58(38)62-30-29-61-60(62)41-15-4-3-5-16-41)37-63-53-23-10-6-21-48(53)51-34-43(27-28-54(51)63)50-35-44(36-52-49-22-9-13-26-57(49)65-59(50)52)42-17-14-18-45(33-42)64-55-24-11-7-19-46(55)47-20-8-12-25-56(47)64;1-30-50(31(2)57(54-30)36-14-6-5-7-15-36)34-22-24-49-41(26-34)43-27-35(28-46(52(43)59-49)56-44-19-11-8-16-38(44)39-17-9-12-20-45(39)56)51-32(3)55(33(4)53-51)37-23-25-48-42(29-37)40-18-10-13-21-47(40)58-48;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;;/h1-56H;3-15,17-36H,37H2,1-2H3;5-14,16-29H,1-4H3;4-7,9-12H,1-3H3;;/q;3*-1;; |
| InChIKey | ZJUORVAFCMUGPY-UHFFFAOYSA-N |
| XLogP | 57.35 |
| TPSA | 128.69 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 235 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3412.22 |
| LogP ≤ 5 | 57.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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