Sodium ion → 4'-[(4-Hydroxyphenyl)(3,3,5,5-tetramethylcyclohexylidene)methyl]-4-biphenyl carbonitrile

HRID 2153723Notes

Reaction equation

HRID 2153723 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:60](#[N:61])[c:62]1[cH:63][cH:64][c:65]([B:66]([OH:67])[OH:68])[cH:69][cH:70]1.[C:71](=[O:72])([O-:73])[O-:74].[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8](-[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:9][cH:10]1.[Na+:75].[Na+:76].[OH2:118].[Pd:77]([Cl:78])[Cl:79].[c:80]1([P:81]([c:82]2[cH:83][cH:84][cH:85][cH:86][cH:87]2)[c:88]2[cH:89][cH:90][cH:91][cH:92][cH:93]2)[cH:94][cH:95][cH:96][cH:97][cH:98]1.[c:99]1([P:100]([c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)[c:107]2[cH:108][cH:109][cH:110][cH:111][cH:112]2)[cH:113][cH:114][cH:115][cH:116][cH:117]1>>[c:5]1([C:60]#[N:61])[cH:6][cH:7][c:8](-[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:9][cH:10]1

Participants

9

Reactant 8

HCID 923Sodium ion2×HCID 962WaterHCID 11776Triphenylphosphine2×HCID 19660Carbonate IonHCID 24290Palladium ChlorideHCID 27343264-Cyanophenylboronic 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 117745144'-[(4-Hydroxyphenyl)(3,3,5,5-tetramethylcyclohexylidene)methyl]-4-biphenyl carbonitrile

Sources & evidence

ORD record
ord-c784641e13e145f3afa15b9af6bf0773
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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