C262H184Ir6N16S6-12 — CID 161182395
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;hexakis(iridium);hexakis(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole) (PubChem CID 161182395) has the molecular formula C262H184Ir6N16S6-12 and a molecular weight of 4902.17 g/mol. Its IUPAC name is 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;hexakis(iridium);hexakis(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole).
| Compound Name | 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;hexakis(iridium);hexakis(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole) |
|---|---|
| PubChem CID | 161182395 |
| Molecular Formula | C262H184Ir6N16S6-12 |
| Molecular Weight | 4902.17 g/mol |
| Exact Mass | 4903.11 |
| IUPAC Name | 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;hexakis(iridium);hexakis(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole) |
| SMILES | CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccncc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4cnccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ncccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.Cc1cccc(C)c1-c1nc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)nc2ccccc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1.[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1.[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1.[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1.[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1.[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2s1 |
| InChI | InChI=1S/C31H25N2.2C24H18N.3C23H17N2.6C19H12NS.6Ir/c1-19-10-9-11-20(2)28(19)29-24-13-6-8-15-27(24)32-30(33-29)21-16-17-23-22-12-5-7-14-25(22)31(3,4)26(23)18-21;1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;1-23(2)18-7-4-3-6-16(18)17-10-9-15(14-19(17)23)20-11-12-21-22(25-20)8-5-13-24-21;1-23(2)19-6-4-3-5-17(19)18-9-7-16(13-20(18)23)21-10-8-15-11-12-24-14-22(15)25-21;1-23(2)19-6-4-3-5-17(19)18-9-7-15(13-20(18)23)21-10-8-16-14-24-12-11-22(16)25-21;6*1-2-7-14(8-3-1)15-9-6-10-16(13-15)19-20-17-11-4-5-12-18(17)21-19;;;;;;/h5-15,17-18H,1-4H3;2*3-10,12-15H,1-2H3;3-8,10-14H,1-2H3;2*3-6,8-14H,1-2H3;6*1-9,11-13H;;;;;;/q12*-1;;;;;; |
| InChIKey | UMKNIPYGQVNSNW-UHFFFAOYSA-N |
| XLogP | 68.48 |
| TPSA | 206.24 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 290 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4902.17 |
| LogP ≤ 5 | 68.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |