5,11,17,23- tetrakis[(p-carboxyphenyl)azo]-25,26,27,28-tetra-hydroxy calix[4]arene | SBID = 1331 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
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: 19.0
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: macrocycle, calixarene, typical host
  • Name: 5,11,17,23- tetrakis[(p-carboxyphenyl)azo]-25,26,27,28-tetra-hydroxy calix[4]arene
  • Preferred Abbreviation: Cx4-(N2-Ph-COOH)
  • IUPAC Name:
  • CAS:
  • CID: -473
  • 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: OC1=C(CC2=C(C(CC3=C(O)C(C4)=CC(N=NC5=CC=C(C(O)=O)C=C5)=C3)=CC(N=NC6=CC=C(C(O)=O)C=C6)=C2)O)C=C(N=NC7=CC=C(C(O)=O)C=C7)C=C1CC8=C(O)C4=CC(N=NC9=CC=C(C(O)=O)C=C9)=C8
  • IsoSmiles: OC1=C(CC2=C(C(CC3=C(O)C(C4)=CC(N=NC5=CC=C(C(O)=O)C=C5)=C3)=CC(N=NC6=CC=C(C(O)=O)C=C6)=C2)O)C=C(N=NC7=CC=C(C(O)=O)C=C7)C=C1CC8=C(O)C4=CC(N=NC9=CC=C(C(O)=O)C=C9)=C8