Ammonium → 4-[[4-(3-Hydroxy-1-propyn-1-yl)phenyl](3,3,5,5-tetramethylcyclohexylidene)methyl]phenol

HRID 2345134Notes

Reaction equation

HRID 2345134 reaction equation
[CH2:35]([C:36]#[CH:37])[OH:38].[CH:26]([N:27]([CH2:28][CH3:29])[CH:30]([CH3:31])[CH3:32])([CH3:33])[CH3:34].[Cl-:39].[Cu:87][I:88].[I:1][c:2]1[cH:3][cH:4][c:5]([C:8]([c:9]2[cH:10][cH:11][c:12]([OH:15])[cH:13][cH:14]2)=[C:16]2[CH2:17][C:18]([CH3:24])([CH3:25])[CH2:19][C:20]([CH3:22])([CH3:23])[CH2:21]2)[cH:6][cH:7]1.[NH4+:40].[O:41]=[CH:42][N:43]([CH3:44])[CH3:45].[OH2:89].[Pd:46]([Cl:47])[Cl:48].[c:49]1([P:50]([c:51]2[cH:52][cH:53][cH:54][cH:55][cH:56]2)[c:57]2[cH:58][cH:59][cH:60][cH:61][cH:62]2)[cH:63][cH:64][cH:65][cH:66][cH:67]1.[c:68]1([P:69]([c:70]2[cH:71][cH:72][cH:73][cH:74][cH:75]2)[c:76]2[cH:77][cH:78][cH:79][cH:80][cH:81]2)[cH:82][cH:83][cH:84][cH:85][cH:86]1>>[c:2]1([C:37]#[C:36][CH2:35][OH:38])[cH:3][cH:4][c:5]([C:8]([c:9]2[cH:10][cH:11][c:12]([OH:15])[cH:13][cH:14]2)=[C:16]2[CH2:17][C:18]([CH3:24])([CH3:25])[CH2:19][C:20]([CH3:22])([CH3:23])[CH2:21]2)[cH:6][cH:7]1

Participants

11

Reactant 10

HCID 223AmmoniumHCID 312ChlorideHCID 962WaterHCID 6228DimethylformamideHCID 7859Propargyl alcoholHCID 11776Triphenylphosphine2×HCID 24290Palladium ChlorideHCID 24350Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)HCID 81531DiisopropylethylamineHCID 686545464-[(4-Iodophenyl)(3,3,5,5-tetramethylcyclohexylidene)methyl]phenol

Product 1

HCID 112341984-[[4-(3-Hydroxy-1-propyn-1-yl)phenyl](3,3,5,5-tetramethylcyclohexylidene)methyl]phenol

Sources & evidence

ORD record
ord-9135648b9e49463aa918b196c8792eb3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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