Chem
J-GLOBAL ID：200907001642480533   Nikkaji number：J2.209.962K

2,3:6,7:10,11-Tris[1-[3-[(S)-4-bromo-α-methylbenzyl]ureido]bicyclo[3.3.1]nonane-9,9-diylbisoxy]triphenylene

2,3:6,7:10,11-トリス[1-[3-[(S)-4-ブロモ-α-メチルベンジル]ウレイド]ビシクロ[3.3.1]ノナン-9,9-ジイルビスオキシ]トリフェニレン
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C72H75Br3N6O9
Molecular formula furigana： C72-H75-BR3-N6-O9
Molecular weight： 1408.137
InChI： InChI=1S/C72H75Br3N6O9/c1-40(43-16-22-49(73)23-17-43)76-64(82)79-67-28-4-10-46(11-5-29-67)70(67)85-58-34-52-53(35-59(58)86-70)55-37-61-63(90-72(88-61)48-14-8-32-69(72,33-9-15-48)81-66(84)78-42(3)45-20-26-51(75)27-21-45)39-57(55)56-38-62-60(36-54(52)56)87-71(89-62)47-12-6-30-68(71,31-7-13-47)80-65(83)77-41(2)44-18-24-50(74)25-19-44/h16-27,34-42,46-48H,4-15,28-33H2,1-3H3,(H2,76,79,82)(H2,77,80,83)(H2,78,81,84)/t40-,41-,42-,46?,47?,48?,67?,68?,69?,70?,71?,72?/m0/s1
InChI key： GASSXJWLTMVKCE-LRYPARASSA-N
SMILES： C[C@H](NC(=O)NC12CCCC(CCC1)C12Oc2cc3c(cc2O1)c1cc2OC4(Oc2cc1c1cc2OC5(Oc2cc31)C1CCCC5(CCC1)NC(=O)N[C@@H](C)c1ccc(Br)cc1)C1CCCC4(CCC1)NC(=O)N[C@@H](C)c1ccc(Br)cc1)c1ccc(Br)cc1
Systematic name  (3)：
  • 2,3:6,7:10,11-トリス[1-[3-[(S)-4-ブロモ-α-メチルベンジル]ウレイド]ビシクロ[3.3.1]ノナン-9,9-ジイルビスオキシ]トリフェニレン
  • 3-[1',1''-ビス({[(1S)-1-(4-ブロモフェニル)エチル]カルバモイル}アミノ)トリスピロ[5,7,14,16,23,25-ヘキサオキサヘプタシクロ[18.7.0.02,10.04,8.011,19.013,17.022,26]ヘプタコサン-6,9':15,9'':24,9'''-トリス(ビシクロ[3.3.1]ノナン)]-1(27),2,4(8),9,11,13(17),18,20,22(26)-ノナエン-1'''-イル]-1-[(1S)-1-(4-ブロモフェニル)エチル]尿素
  • 3-[1',1''-bis({[(1S)-1-(4-bromophenyl)ethyl]carbamoyl}amino)trispiro[5,7,14,16,23,25-hexaoxaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosane-6,9':15,9'':24,9'''-tris(bicyclo[3.3.1]nonane)]-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaen-1'''-yl]-1-[(1S)-1-(4-bromophenyl)ethyl]urea
Other name (1)：
  • 2,3:6,7:10,11-Tris[1-[3-[(S)-4-bromo-α-methylbenzyl]ureido]bicyclo[3.3.1]nonane-9,9-diylbisoxy]triphenylene
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