Acetate → 1,2-Benzenedicarbonitrile, 4-[1-(1-methylethyl)-6-nitro-1H-indol-3-YL]-

HRID 308675Notes

Reaction equation

HRID 308675 reaction equation
[CH:1]([CH3:2])([CH3:3])[n:4]1[cH:5][c:6]([B:16]2[O:17][C:18]([CH3:19])([CH3:20])[C:21]([CH3:22])([CH3:23])[O:24]2)[c:7]2[cH:8][cH:9][c:10]([N+:13](=[O:14])[O-:15])[cH:11][c:12]12.[CH:36]1([P:37]([CH:38]2[CH2:39][CH2:40][CH2:41][CH2:42][CH2:43]2)[CH:44]2[CH2:45][CH2:46][CH2:47][CH2:48][CH2:49]2)[CH2:50][CH2:51][CH2:52][CH2:53][CH2:54]1.[Cs+:56].[F-:55].[I:25][c:26]1[cH:27][c:28]([C:34]#[N:35])[c:29]([C:30]#[N:31])[cH:32][cH:33]1.[O-:58][C:59]([CH3:60])=[O:61].[O-:62][C:63]([CH3:64])=[O:65].[OH2:66].[Pd+2:57]>>[CH:1]([CH3:2])([CH3:3])[n:4]1[cH:5][c:6](-[c:26]2[cH:27][c:28]([C:34]#[N:35])[c:29]([C:30]#[N:31])[cH:32][cH:33]2)[c:7]2[cH:8][cH:9][c:10]([N+:13](=[O:14])[O-:15])[cH:11][c:12]12

Participants

9

Reactant 8

HCID 175Acetate2×HCID 962WaterHCID 28179Fluoride IonHCID 75806TricyclohexylphosphineHCID 104967Cesium cationHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 41200244-IodophthalonitrileHCID 671015251-isopropyl-6-nitro-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-indole

Product 1

HCID 671005081,2-Benzenedicarbonitrile, 4-[1-(1-methylethyl)-6-nitro-1H-indol-3-YL]-

Sources & evidence

ORD record
ord-14f01a69ef2b4a8bb1a64a97ee3ebe55
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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