C216H256BIrN10O2S — CID 157307237
3-[8-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-9-[3-(2-methylbutyl)phenyl]carbazole;iridium(3+);3-[8-(2-methylbutyl)dibenzofuran-2-yl]-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;molecular hydrogen;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);tris(2,3,5,6-tetramethyl-4-phenylphenyl)borane (PubChem CID 157307237) has the molecular formula C216H256BIrN10O2S and a molecular weight of 3259.59 g/mol. Its IUPAC name is 3-[8-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-9-[3-(2-methylbutyl)phenyl]carbazole;iridium(3+);3-[8-(2-methylbutyl)dibenzofuran-2-yl]-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;molecular hydrogen;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);tris(2,3,5,6-tetramethyl-4-phenylphenyl)borane.
| Compound Name | 3-[8-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-9-[3-(2-methylbutyl)phenyl]carbazole;iridium(3+);3-[8-(2-methylbutyl)dibenzofuran-2-yl]-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;molecular hydrogen;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);tris(2,3,5,6-tetramethyl-4-phenylphenyl)borane |
|---|---|
| PubChem CID | 157307237 |
| Molecular Formula | C216H256BIrN10O2S |
| Molecular Weight | 3259.59 g/mol |
| Exact Mass | 3257.97 |
| IUPAC Name | 3-[8-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]-9-[3-(2-methylbutyl)phenyl]carbazole;iridium(3+);3-[8-(2-methylbutyl)dibenzofuran-2-yl]-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;molecular hydrogen;bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);tris(2,3,5,6-tetramethyl-4-phenylphenyl)borane |
| SMILES | CCC(C)Cc1ccc2oc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccc(CCc%10c[c-]c(-c%11nccn%11-c%11c(C)cc(C)cc%11C)cc%10)cc9c8c7)ccc65)c4)cc3c2c1.CCC(C)Cc1cccc(-n2c3ccccc3c3cc(-c4ccc5sc6ccc(-c7cccc(-n8c9ccccc9c9ccccc98)c7)cc6c5c4)ccc32)c1.Cc1c(C)c(-c2ccccc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccccc2)c(C)c1C)c1c(C)c(C)c(-c2ccccc2)c(C)c1C.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Ir+3] |
| InChI | InChI=1S/C79H61N4O2.C53H40N2S.C48H51B.2C18H17N2.Ir.35H2/c1-6-48(2)40-54-23-33-75-67(42-54)69-46-59(29-35-77(69)85-75)57-27-31-73-65(44-57)63-15-8-10-17-71(63)83(73)61-13-11-12-60(47-61)82-70-16-9-7-14-62(70)64-43-56(26-30-72(64)82)58-28-34-76-68(45-58)66-41-53(22-32-74(66)84-76)19-18-52-20-24-55(25-21-52)79-80-36-37-81(79)78-50(4)38-49(3)39-51(78)5;1-3-34(2)28-35-12-10-14-40(29-35)54-50-21-9-6-18-44(50)45-31-37(22-25-51(45)54)39-24-27-53-47(33-39)46-32-38(23-26-52(46)56-53)36-13-11-15-41(30-36)55-48-19-7-4-16-42(48)43-17-5-8-20-49(43)55;1-28-34(7)46(35(8)29(2)43(28)40-22-16-13-17-23-40)49(47-36(9)30(3)44(31(4)37(47)10)41-24-18-14-19-25-41)48-38(11)32(5)45(33(6)39(48)12)42-26-20-15-21-27-42;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-17,20-24,26-39,41-48H,6,18-19,40H2,1-5H3;4-27,29-34H,3,28H2,1-2H3;13-27H,1-12H3;2*4-7,9-12H,1-3H3;;35*1H/q-1;;;2*-1;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; |
| InChIKey | YCIAXBMMUZFHAK-UHFFFAOYSA-N |
| XLogP | 64.18 |
| TPSA | 99.46 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 231 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3259.59 |
| LogP ≤ 5 | 64.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |