Sodium ion → 4-[[4-(3,5-Dimethyl-4-isoxazolyl)phenyl](3,3,5,5-tetramethylcyclohexylidene)methyl]phenol

HRID 2136702Notes

Reaction equation

HRID 2136702 reaction equation
[Br:35][c:36]1[cH:37][cH:38][c:39]([C:40](=[C:41]2[CH2:42][C:43]([CH3:44])([CH3:45])[CH2:46][C:47]([CH3:48])([CH3:49])[CH2:50]2)[c:51]2[cH:52][cH:53][c:54]([OH:55])[cH:56][cH:57]2)[cH:58][cH:59]1.[C:70](=[O:71])([O-:72])[O-:73].[CH3:1][S:2]([c:3]1[cH:4][cH:5][c:6](-[c:11]2[cH:12][cH:13][c:14]([C:17]([c:18]3[cH:19][cH:20][c:21]([OH:24])[cH:22][cH:23]3)=[C:25]3[CH2:26][C:27]([CH3:33])([CH3:34])[CH2:28][C:29]([CH3:31])([CH3:32])[CH2:30]3)[cH:15][cH:16]2)[cH:7][cH:8]1)(=[O:9])=[O:10].[CH3:60][c:61]1[n:62][o:63][c:64]([CH3:69])[c:65]1[B:66]([OH:67])[OH:68].[Na+:74].[Na+:75].[OH2:117].[Pd:76]([Cl:77])[Cl:78].[c:79]1([P:80]([c:81]2[cH:82][cH:83][cH:84][cH:85][cH:86]2)[c:87]2[cH:88][cH:89][cH:90][cH:91][cH:92]2)[cH:93][cH:94][cH:95][cH:96][cH:97]1.[c:98]1([P:99]([c:100]2[cH:101][cH:102][cH:103][cH:104][cH:105]2)[c:106]2[cH:107][cH:108][cH:109][cH:110][cH:111]2)[cH:112][cH:113][cH:114][cH:115][cH:116]1>>[c:11]1(-[c:65]2[c:61]([CH3:60])[n:62][o:63][c:64]2[CH3:69])[cH:12][cH:13][c:14]([C:17]([c:18]2[cH:19][cH:20][c:21]([OH:24])[cH:22][cH:23]2)=[C:25]2[CH2:26][C:27]([CH3:33])([CH3:34])[CH2:28][C:29]([CH3:31])([CH3:32])[CH2:30]2)[cH:15][cH:16]1

Participants

9

Reactant 8

HCID 923Sodium ion2×HCID 962WaterHCID 11776Triphenylphosphine2×HCID 19660Carbonate IonHCID 24290Palladium ChlorideHCID 27343463,5-Dimethylisoxazole-4-boronic acidHCID 111557414-[[4'-(Methylsulfonyl)-4-biphenylyl](3,3,5,5-tetramethylcyclohexylidene)methyl]phenolHCID 686543984-[(4-Bromophenyl)(3,3,5,5-tetramethylcyclohexylidene)methyl]phenol

Product 1

HCID 577572194-[[4-(3,5-Dimethyl-4-isoxazolyl)phenyl](3,3,5,5-tetramethylcyclohexylidene)methyl]phenol

Sources & evidence

ORD record
ord-34a99cbd76c543cfa8d3a642ee50ca3a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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