Bromide ion → 2-[8-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

HRID 1147159Notes

Reaction equation

HRID 1147159 reaction equation
[Br-:31].[CH2:41]([CH3:42])[c:43]1[nH:44][c:45]2[c:46]([n:47]1)[cH:48][c:49]([CH3:53])[cH:50][c:51]2[CH3:52].[CH2:56]1[O:57][CH2:58][CH2:59][CH2:60]1.[CH3:32][S:33]([O:34][S:35]([CH3:36])(=[O:37])=[O:38])(=[O:39])=[O:40].[CH3:66][CH2:67][O:68][C:69](=[O:70])[CH3:71].[Li+:30].[Li+:54].[O:61]=[CH:62][N:63]([CH3:64])[CH3:65].[OH-:55].[OH:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([cH:20][cH:21]1)[C:7](=[C:16]([C:17]#[N:18])[CH3:19])[c:8]1[c:9]([cH:12][cH:13][cH:14][cH:15]1)[O:10][CH2:11]2.[n:22]1[c:23]([CH3:24])[cH:25][cH:26][cH:27][c:28]1[CH3:29]>>[CH2:2]([c:3]1[cH:4][c:5]2[c:6]([cH:20][cH:21]1)[C:7](=[C:16]([C:17]#[N:18])[CH3:19])[c:8]1[c:9]([cH:12][cH:13][cH:14][cH:15]1)[O:10][CH2:11]2)[n:47]1[c:43]([CH2:41][CH3:42])[n:44][c:45]2[c:46]1[cH:48][c:49]([CH3:53])[cH:50][c:51]2[CH3:52]

Participants

11

Reactant 10

HCID 259Bromide ionHCID 961HydroxideHCID 6228DimethylformamideHCID 79372,6-LutidineHCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 28486Lithium ion2×HCID 81560Methanesulfonic anhydrideHCID 672109072-[8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrileHCID 178437417HCID 178437417, compound

Product 1

HCID 690161512-[8-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

Sources & evidence

ORD record
ord-f9cca2a9f0cb41f9b8a605aa17d507fc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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