carboxylated azocalix[4]arene | SBID = 1983 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 15
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 8.0
Number of H-Bond Acceptors: 20.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C56H40N8O12
M / g/mol: 1016.9632
Complexity:
Number of Conformers:

Identifiers

  • Tags: calixarene, typical host
  • Name: carboxylated azocalix[4]arene
  • Preferred Abbreviation: aCx4-Bz-COOH
  • IUPAC Name:
  • CAS:
  • CID: -850
  • InChiKey: AMOUYXPXEAIHDJ-UHFFFAOYSA-N
  • InChi: InChI=1S/C56H40N8O12/c65-49-33-17-35-23-46(62-58-42-11-3-30(4-12-42)54(71)72)25-37(50(35)66)19-39-27-48(64-60-44-15-7-32(8-16-44)56(75)76)28-40(52(39)68)20-38-26-47(63-59-43-13-5-31(6-14-43)55(73)74)24-36(51(38)67)18-34(49)22-45(21-33)61-57-41-9-1-29(2-10-41)53(69)70/h1-16,21-28,65-68H,17-20H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)
  • CanoSmiles: OC(=O)c1ccc(cc1)N=Nc1cc2Cc3cc(N=Nc4ccc(cc4)C(=O)O)cc(c3O)Cc3cc(cc(Cc4c(c(Cc(c1)c2O)cc(N=Nc1ccc(cc1)C(=O)O)c4)O)c3O)/N=N/c1ccc(cc1)C(=O)O
  • IsoSmiles: OC(C(CC1=C(O)C(C2)=CC(N=NC3=CC=C(C(O)=O)C=C3)=C1)=CC(/N=N/C4=CC=C(C(O)=O)C=C4)=C5)=C5CC6=C(O)C(CC7=C(O)C2=CC(N=NC8=CC=C(C(O)=O)C=C8)=C7)=CC(N=NC9=CC=C(C(O)=O)C=C9)=C6