Toluene → 4-[Methyl-(2,3,11a-trimethyl-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13-hexadecahydro-1H-2-aza-pentaleno[1,6a-a]phenanthren-9-yl)-amino]-benzonitrile

HRID 1235022Notes

Reaction equation

HRID 1235022 reaction equation
[Br:26][c:27]1[cH:28][cH:29][c:30]([C:31]#[N:32])[cH:33][cH:34]1.[C:35](=[O:36])([O-:37])[O-:38].[CH3:1][NH:2][CH:3]1[CH2:4][CH2:5][C:6]2([CH3:25])[CH:7]3[CH2:8][CH2:9][C:10]45[CH:11]([CH:12]3[CH2:13][CH:14]=[C:15]2[CH2:16]1)[CH2:17][CH2:18][CH:19]4[CH:20]([CH3:24])[N:21]([CH3:23])[CH2:22]5.[CH3:41][c:42]1[cH:43][cH:44][cH:45][cH:46][cH:47]1.[Cs+:39].[Cs+:40]>>[CH3:1][N:2]([CH:3]1[CH2:4][CH2:5][C:6]2([CH3:25])[CH:7]3[CH2:8][CH2:9][C:10]45[CH:11]([CH:12]3[CH2:13][CH:14]=[C:15]2[CH2:16]1)[CH2:17][CH2:18][CH:19]4[CH:20]([CH3:24])[N:21]([CH3:23])[CH2:22]5)[c:27]1[cH:28][cH:29][c:30]([C:31]#[N:32])[cH:33][cH:34]1

Participants

6

Reactant 5

HCID 1140TolueneHCID 12162Benzonitrile, 4-bromo-HCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 551434Kurchine

Product 1

HCID 674239644-[Methyl-(2,3,11a-trimethyl-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13-hexadecahydro-1H-2-aza-pentaleno[1,6a-a]phenanthren-9-yl)-amino]-benzonitrile

Sources & evidence

ORD record
ord-42c78fc7cca1416fb7dbb1e6f0c46397
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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