C458H337Ir10N23-18 — CID 158705221
1-[3-[3-[4,6-bis(2,5-dimethylphenyl)pyrimidin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3-[4,6-bis(2,5-dimethylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;bis(2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-3-methylpyridine);2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-4-methylpyridine;bis(2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-5-methylpyridine);bis(2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-[3-(3,5-diphenylphenyl)phenyl]-4-methylbenzene-6-id-1-yl]pyridine;decakis(iridium);tris(3-methyl-2-phenylpyridine);pentakis(2-phenylpyridine) (PubChem CID 158705221) has the molecular formula C458H337Ir10N23-18 and a molecular weight of 8085.07 g/mol. Its IUPAC name is 1-[3-[3-[4,6-bis(2,5-dimethylphenyl)pyrimidin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3-[4,6-bis(2,5-dimethylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;bis(2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-3-methylpyridine);2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-4-methylpyridine;bis(2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-5-methylpyridine);bis(2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-[3-(3,5-diphenylphenyl)phenyl]-4-methylbenzene-6-id-1-yl]pyridine;decakis(iridium);tris(3-methyl-2-phenylpyridine);pentakis(2-phenylpyridine).
| Compound Name | 1-[3-[3-[4,6-bis(2,5-dimethylphenyl)pyrimidin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3-[4,6-bis(2,5-dimethylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;bis(2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-3-methylpyridine);2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-4-methylpyridine;bis(2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-5-methylpyridine);bis(2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-[3-(3,5-diphenylphenyl)phenyl]-4-methylbenzene-6-id-1-yl]pyridine;decakis(iridium);tris(3-methyl-2-phenylpyridine);pentakis(2-phenylpyridine) |
|---|---|
| PubChem CID | 158705221 |
| Molecular Formula | C458H337Ir10N23-18 |
| Molecular Weight | 8085.07 g/mol |
| Exact Mass | 8087.35 |
| IUPAC Name | 1-[3-[3-[4,6-bis(2,5-dimethylphenyl)pyrimidin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3-[4,6-bis(2,5-dimethylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;bis(2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-3-methylpyridine);2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-4-methylpyridine;bis(2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-5-methylpyridine);bis(2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-[3-(3,5-diphenylphenyl)phenyl]-4-methylbenzene-6-id-1-yl]pyridine;decakis(iridium);tris(3-methyl-2-phenylpyridine);pentakis(2-phenylpyridine) |
| SMILES | Cc1c[c-]c(-c2ccccn2)cc1-c1cccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1.Cc1ccc(-c2[c-]ccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)nc1.Cc1ccc(-c2[c-]ccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)nc1.Cc1ccc(C)c(-c2cc(-c3cc(C)ccc3C)nc(-c3cccc(-c4cc[c-]c(-c5nccc6ccccc56)c4)c3)n2)c1.Cc1ccc(C)c(-c2nc(-c3cccc(-c4cc[c-]c(-c5nccc6ccccc56)c4)c3)nc(-c3cc(C)ccc3C)n2)c1.Cc1cccnc1-c1[c-]ccc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)c1.Cc1cccnc1-c1[c-]ccc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)c1.Cc1cccnc1-c1[c-]cccc1.Cc1cccnc1-c1[c-]cccc1.Cc1cccnc1-c1[c-]cccc1.Cc1ccnc(-c2[c-]ccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)cc1-c1ccccn1.[c-]1ccc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
| InChI | InChI=1S/C41H32N3.C40H31N4.6C36H26N.2C35H24N.3C12H10N.5C11H8N.10Ir/c1-26-15-17-28(3)36(21-26)38-25-39(37-22-27(2)16-18-29(37)4)44-41(43-38)34-13-8-11-32(24-34)31-10-7-12-33(23-31)40-35-14-6-5-9-30(35)19-20-42-40;1-25-15-17-27(3)35(21-25)39-42-38(43-40(44-39)36-22-26(2)16-18-28(36)4)33-13-8-11-31(24-33)30-10-7-12-32(23-30)37-34-14-6-5-9-29(34)19-20-41-37;2*1-26-11-10-20-37-36(26)32-19-9-17-30(22-32)29-16-8-18-31(21-29)35-24-33(27-12-4-2-5-13-27)23-34(25-35)28-14-6-3-7-15-28;2*1-26-18-19-36(37-25-26)32-17-9-15-30(21-32)29-14-8-16-31(20-29)35-23-33(27-10-4-2-5-11-27)22-34(24-35)28-12-6-3-7-13-28;1-26-18-19-37-36(20-26)32-17-9-15-30(22-32)29-14-8-16-31(21-29)35-24-33(27-10-4-2-5-11-27)23-34(25-35)28-12-6-3-7-13-28;1-26-18-19-31(36-17-8-9-20-37-36)25-35(26)30-16-10-15-29(21-30)34-23-32(27-11-4-2-5-12-27)22-33(24-34)28-13-6-3-7-14-28;2*1-3-11-26(12-4-1)32-23-33(27-13-5-2-6-14-27)25-34(24-32)30-17-9-15-28(21-30)29-16-10-18-31(22-29)35-19-7-8-20-36-35;3*1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;5*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;;;;;/h5-11,13-25H,1-4H3;5-11,13-24H,1-4H3;2*2-18,20-25H,1H3;3*2-16,18-25H,1H3;2-18,20-25H,1H3;2*1-17,19-25H;3*2-7,9H,1H3;5*1-6,8-9H;;;;;;;;;;/q18*-1;;;;;;;;;; |
| InChIKey | GCRUHSVGQPZORN-UHFFFAOYSA-N |
| XLogP | 117.06 |
| TPSA | 296.47 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 58 |
| Heavy Atoms | 491 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 8085.07 |
| LogP ≤ 5 | 117.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 23 |