Cucurbit[7]uril

CAS Registry Number®

259886-50-5

CAS Name

Cucurbit[7]uril

Molecular Formula

C42H42N28O14

Molecular Mass

1162.96

Cite this Page

Cucurbit[7]uril.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=259886-50-5 (retrieved 2024-11-24) (CAS RN: 259886-50-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1/C42H42N28O14/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73/h15-28H,1-14H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+

InChIKey

InChIKey=ZDOBFUIMGBWEAB-XGFHMVPTNA-N

SMILES

O=C1[N@]2[C@@]3([C@]4(N5C(=O)N3CN6[C@]7([N@](C2)C(=O)[N@]8[C@]7(N(C6=O)CN9[C@]%10([N@](C8)C(=O)[N@]%11[C@]%10(N(C9=O)CN%12[C@]%13([N@](C%11)C(=O)[N@]%14[C@]%13(N(C%12=O)CN%15C(=O)N%16CN%17C(=O)N%18CN%19C(=O)N(C5)[C@@]%20(N(CN41)C(=O)N([C@@]%20%19[H])CN%21[C@@]%18([C@@]%17(N(C%21=O)CN%22[C@@]%16([C@@]%15(N(C%22=O)C%14)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H]

Canonical SMILES

O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN1C%15N%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(C%16)C%14C%13%22)C%12C%11%21)C%10C9%20)C8C7%19)C6C5%18)C4C3%17)C2%15

Other Names for this Substance

  • 2,18:3,17-Dimethano-2,3,4a,5a,6a,7a,8a,9a,10a,11a,12a,13a,14a,15a,17,18,19a,20a,21a,22a,23a,24a,25a,26a,27a,28a,29a,30a-octacosaazabispentaleno[1′′′′′,6′′′′′:5′′′′,6′′′′,7′′′′]cycloocta[1′′′′,2′′′′,3′′′′:3′′′,4′′′]pentaleno[1′′′,6′′′:5′′,6′′,7′′]cycloocta[1′′,2′′,3′′:3′,4′]pentaleno[1′,6′:5,6,7]cycloocta[1,2,3-cd:1′,2′,3′-gh]pentalene-1,4,6,8,10,12,14,16,19,21,23,25,27,29-tetradecone, tetradecahydro-, stereoisomer
  • stereoisomer of Tetradecahydro-2,18:3,17-dimethano-2,3,4a,5a,6a,7a,8a,9a,10a,11a,12a,13a,14a,15a,17,18,19a,20a,21a,22a,23a,24a,25a,26a,27a,28a,29a,30a-octacosaazabispentaleno[1′′′′′,6′′′′′:5′′′′,6′′′′,7′′′′]cycloocta[1′′′′,2′′′′,3′′′′:3′′′,4′′′]pentaleno[1′′′,6′′′:5′′,6′′,7′′]cycloocta[1′′,2′′,3′′:3′,4′]pentaleno[1′,6′:5,6,7]cycloocta[1,2,3-cd:1′,2′,3′-gh]pentalene-1,4,6,8,10,12,14,16,19,21,23,25,27,29-tetradecone
  • Cucurbit[7]uril
  • CB 7
  • Carrier CB 7

Deleted or Replaced CAS Registry Numbers

11118-56-2

CAS INSIGHTSTM
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