Water → HCID 66863502, compound

HRID 2161533Notes

Reaction equation

[Br:1][c:2]1[cH:3][cH:4][c:5]([C:7](=[O:8])[N:9]2[CH2:10][CH2:11][N:12]([NH:15][C:16](=[O:17])[c:18]3[n:19][n:20](-[c:32]4[c:33]([Cl:38])[cH:34][cH:35][cH:36][cH:37]4)[c:21](-[c:25]4[cH:26][cH:27][c:28]([Cl:31])[cH:29][cH:30]4)[c:22]3[O:23][CH3:24])[CH2:13][CH2:14]2)[s:6]1.[C-:51]#[N:52].[C-:54]#[N:55].[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH3:45].[CH3:46][N:47]([CH3:48])[CH:49]=[O:50].[CH:58](=[CH:59][C:60]([CH:61]=[CH:62][c:63]1[cH:64][cH:65][cH:66][cH:67][cH:68]1)=[O:69])[c:70]1[cH:71][cH:72][cH:73][cH:74][cH:75]1.[CH:76](=[CH:77][C:78]([CH:79]=[CH:80][c:81]1[cH:82][cH:83][cH:84][cH:85][cH:86]1)=[O:87])[c:88]1[cH:89][cH:90][cH:91][cH:92][cH:93]1.[CH:94](=[CH:95][C:96]([CH:97]=[CH:98][c:99]1[cH:100][cH:101][cH:102][cH:103][cH:104]1)=[O:105])[c:106]1[cH:107][cH:108][cH:109][cH:110][cH:111]1.[OH2:39].[Pd:56].[Pd:57].[Zn+2:53]>>[c:2]1([C:46]#[N:47])[cH:3][cH:4][c:5]([C:7](=[O:8])[N:9]2[CH2:10][CH2:11][N:12]([NH:15][C:16](=[O:17])[c:18]3[n:19][n:20](-[c:32]4[c:33]([Cl:38])[cH:34][cH:35][cH:36][cH:37]4)[c:21](-[c:25]4[cH:26][cH:27][c:28]([Cl:31])[cH:29][cH:30]4)[c:22]3[O:23][CH3:24])[CH2:13][CH2:14]2)[s:6]1

Participants

Reactant 8

HCID 962Water

HCID 5975Cyanide2×

HCID 6228Dimethylformamide

HCID 8857Ethyl Acetate

HCID 23938Palladium2×

HCID 32051Zinc(2+)

HCID 95417Dibenzylidene acetone3×

HCID 66862538HCID 66862538, compound

Product 1

HCID 66863502HCID 66863502, compound

Sources & evidence

ORD record: ord-3fb01ac2d415492fb1a478eccf7b2306
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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