Sodium ion → 3-Fluoro-4'-[(4-hydroxyphenyl)(3,3,5,5-tetramethylcyclohexylidene)methyl]-4-biphenylcarbonitrile

HRID 695663Notes

Reaction equation

HRID 695663 reaction equation
[Br:35][c:36]1[cH:37][cH:38][c:39]([C:42]([c:43]2[cH:44][cH:45][c:46]([OH:49])[cH:47][cH:48]2)=[C:50]2[CH2:51][C:52]([CH3:58])([CH3:59])[CH2:53][C:54]([CH3:56])([CH3:57])[CH2:55]2)[cH:40][cH:41]1.[C:60](#[N:61])[c:62]1[c:63]([F:71])[cH:64][c:65]([B:68]([OH:69])[OH:70])[cH:66][cH:67]1.[C:72](=[O:73])([O-:74])[O-:75].[CH3:1][S:2]([c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([C:11](=[C:12]3[CH2:13][C:14]([CH3:15])([CH3:16])[CH2:17][C:18]([CH3:19])([CH3:20])[CH2:21]3)[c:22]3[cH:23][cH:24][c:25]([OH:26])[cH:27][cH:28]3)[cH:29][cH:30]2)[cH:31][cH:32]1)(=[O:33])=[O:34].[Na+:76].[Na+:77].[OH2:119].[Pd:78]([Cl:79])[Cl:80].[c:100]1([P:101]([c:102]2[cH:103][cH:104][cH:105][cH:106][cH:107]2)[c:108]2[cH:109][cH:110][cH:111][cH:112][cH:113]2)[cH:114][cH:115][cH:116][cH:117][cH:118]1.[c:81]1([P:82]([c:83]2[cH:84][cH:85][cH:86][cH:87][cH:88]2)[c:89]2[cH:90][cH:91][cH:92][cH:93][cH:94]2)[cH:95][cH:96][cH:97][cH:98][cH:99]1>>[c:36]1(-[c:65]2[cH:64][c:63]([F:71])[c:62]([C:60]#[N:61])[cH:67][cH:66]2)[cH:37][cH:38][c:39]([C:42]([c:43]2[cH:44][cH:45][c:46]([OH:49])[cH:47][cH:48]2)=[C:50]2[CH2:51][C:52]([CH3:58])([CH3:59])[CH2:53][C:54]([CH3:56])([CH3:57])[CH2:55]2)[cH:40][cH:41]1

Participants

9

Reactant 8

HCID 923Sodium ion2×HCID 962WaterHCID 11776Triphenylphosphine2×HCID 19660Carbonate IonHCID 24290Palladium ChlorideHCID 2783130(4-Cyano-3-fluorophenyl)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 113511513-Fluoro-4'-[(4-hydroxyphenyl)(3,3,5,5-tetramethylcyclohexylidene)methyl]-4-biphenylcarbonitrile

Sources & evidence

ORD record
ord-8c60d063e81241aaad37363bd636df41
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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