Benzene → HCID 69516187, compound

HRID 691191Notes

Reaction equation

HRID 691191 reaction equation
[Br-:86].[C:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)([c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)([c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1)[n:20]1[n:21][c:22]([CH2:25][C:26]#[N:27])[n:23][n:24]1.[CH3:109][CH2:110][O:111][C:112]([CH3:113])=[O:114].[CH3:39][S+:40]([CH3:41])([CH3:42])=[O:43].[CH3:87][CH2:88][CH2:89][CH2:90][N+:91]([CH2:92][CH2:93][CH2:94][CH3:95])([CH2:96][CH2:97][CH2:98][CH3:99])[CH2:100][CH2:101][CH2:102][CH3:103].[CH:28]1([CH:29]=[O:30])[CH2:31][CH2:32][CH2:33][CH2:34][CH2:35]1.[CH:46]1([CH:52]=[C:53]([c:54]2[n:55][n:56][n:57]([C:58]([c:59]3[cH:60][cH:61][cH:62][cH:63][cH:64]3)([c:65]3[cH:66][cH:67][cH:68][cH:69][cH:70]3)[c:71]3[cH:72][cH:73][cH:74][cH:75][cH:76]3)[n:77]2)[C:78]#[N:79])[CH2:47][CH2:48][CH2:49][CH2:50][CH2:51]1.[H-:44].[I-:38].[Na+:37].[Na+:45].[O:104]=[CH:105][N:106]([CH3:107])[CH3:108].[OH-:36].[cH:80]1[cH:81][cH:82][cH:83][cH:84][cH:85]1>>[C:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)([c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)([c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1)[n:20]1[n:21][c:22]([C:25]2([C:26]#[N:27])[CH:52]([CH:46]3[CH2:47][CH2:48][CH2:49][CH2:50][CH2:51]3)[CH2:53]2)[n:23][n:24]1

Participants

14

Reactant 13

HCID 241BenzeneHCID 259Bromide ionHCID 923Sodium ion2×HCID 961HydroxideHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 16028TetrabutylammoniumHCID 16275CyclohexanecarboxaldehydeHCID 30165Iodide IonHCID 74499TrimethylsulfoxoniumHCID 166653HydrideHCID 58914637HCID 58914637, compoundHCID 69516184HCID 69516184, compound

Product 1

HCID 69516187HCID 69516187, compound

Sources & evidence

ORD record
ord-4dc0740e55e4442a8d9cfc4449b7d772
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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