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

HRID 2319318Notes

Reaction equation

HRID 2319318 reaction equation
[CH2:35]([CH2:36][C:37]#[CH:38])[OH:39].[CH:26]([N:27]([CH2:28][CH3:29])[CH:30]([CH3:31])[CH3:32])([CH3:33])[CH3:34].[Cl-:40].[Cl:90][CH2:91][Cl:92].[Cu:88][I:89].[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+:41].[O:42]=[CH:43][N:44]([CH3:45])[CH3:46].[OH2:93].[Pd:47]([Cl:48])[Cl:49].[c:50]1([P:51]([c:52]2[cH:53][cH:54][cH:55][cH:56][cH:57]2)[c:58]2[cH:59][cH:60][cH:61][cH:62][cH:63]2)[cH:64][cH:65][cH:66][cH:67][cH:68]1.[c:69]1([P:70]([c:71]2[cH:72][cH:73][cH:74][cH:75][cH:76]2)[c:77]2[cH:78][cH:79][cH:80][cH:81][cH:82]2)[cH:83][cH:84][cH:85][cH:86][cH:87]1>>[c:2]1([C:38]#[C:37][CH2:36][CH2:35][OH:39])[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

12

Reactant 11

HCID 223AmmoniumHCID 312ChlorideHCID 962WaterHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 11776Triphenylphosphine2×HCID 135663-Butyn-1-OLHCID 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 577572314-[[4-(4-Hydroxy-1-butyn-1-yl)phenyl](3,3,5,5-tetramethylcyclohexylidene)methyl]phenol

Sources & evidence

ORD record
ord-250db9147279452bb601f2b4ef904e27
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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