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Inverted Cucurbit[7]uril | SBID = 1106 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 10
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 14.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C42H42N28O14
M / g/mol: 1162.96208
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host, macrocycle, cucurbituril
  • Name: Inverted Cucurbit[7]uril
  • Preferred Abbreviation: Inverted CB[7]
  • IUPAC Name:
  • CAS:
  • CID: -352
  • InChiKey: ZDOBFUIMGBWEAB-UHFFFAOYSA-N
  • InChi: InChI=1S/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
  • CanoSmiles: O=C1N2CN3C(=O)N4C5C3N3CN6C2C2N1CN1C(=O)N7C8C1N(CN2C6=O)C(=O)N8CN1[C@H]2N(C7)C(=O)N6C2N(C1=O)CN1[C@@H]2N(C6)C(=O)N6[C@@H]2N(C1=O)CN1[C@H]2[C@@H]7N(CN8C(=O)N(C4)C4N(CN5C3=O)C(=O)N(C84)CN7C1=O)C(=O)N2C6
  • IsoSmiles: O=C(N1C2N3CN4C5N6C1)N(CN78)C2N(CN9C8C(N(C%10)C9=O)N(CN(C(N(C[N@]%11C(N%12C%13)=O)C%14N%15C[N@@]%16C([N@](C%12[C@@H]%16%11)CN%17C(N([C@@H](N%18C[N@]%19[C@@H]%20[C@H]%21N%22C[N@](C4=O)C5[N@@](C[N@]%21C%19=O)C6=O)[C@H]%17N%13C%18=O)C[N@]%20C%22=O)=O)=O)=O)C%14N%10C%15=O)C7=O)C3=O