Sulfonated azocalix[4]arene | SBID = 2182 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2: 353.28
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 10.44
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C52H36N8Na4O16S4
M / g/mol: 1249.10532
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: Sulfonated azocalix[4]arene
  • Preferred Abbreviation: SACx4
  • IUPAC Name:
  • CAS:
  • CID: -962
  • InChiKey: WIHRQSBNRADGIL-UHFFFAOYSA-J
  • InChi: InChI=1S/C52H40N8O16S4.4Na/c61-49-29-17-31-23-42(58-54-38-3-11-46(12-4-38)78(68,69)70)25-33(50(31)62)19-35-27-44(60-56-40-7-15-48(16-8-40)80(74,75)76)28-36(52(35)64)20-34-26-43(59-55-39-5-13-47(14-6-39)79(71,72)73)24-32(51(34)63)18-30(49)22-41(21-29)57-53-37-1-9-45(10-2-37)77(65,66)67;;;;/h1-16,21-28,61-64H,17-20H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;/q;4*+1/p-4
  • CanoSmiles: [Na]OS(=O)(=O)c1ccc(cc1)N=Nc1cc2Cc3cc(N=Nc4ccc(cc4)S(=O)(=O)O[Na])cc(c3O)Cc3cc(cc(Cc4c(c(Cc(c1)c2O)cc(/N=N/c1ccc(cc1)S(=O)(=O)O[Na])c4)O)c3O)/N=N/c1ccc(cc1)S(=O)(=O)O[Na]
  • IsoSmiles: OC(C(CC1=C(O)C(C2)=CC(N=NC3=CC=C(S(=O)(O[Na])=O)C=C3)=C1)=CC(/N=N/C4=CC=C(S(=O)(O[Na])=O)C=C4)=C5)=C5CC6=C(O)C(CC7=C(O)C2=CC(N=NC8=CC=C(S(=O)(O[Na])=O)C=C8)=C7)=CC(/N=N/C9=CC=C(S(=O)(O[Na])=O)C=C9)=C6