5,11,17,23-Tetrakis(dihydroxyphosphoryl)-25,26, 27,28-tetrapropoxycalix[4]arene | SBID = 1285 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 7
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: 16.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C40H52O16P4
M / g/mol: 912.726324000001
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, typical host
  • Name: 5,11,17,23-Tetrakis(dihydroxyphosphoryl)-25,26, 27,28-tetrapropoxycalix[4]arene
  • Preferred Abbreviation: pCx4-OPr
  • IUPAC Name:
  • CAS:
  • CID: -436
  • InChiKey: OSKRTLAKFCXOKV-UHFFFAOYSA-N
  • InChi: InChI=1S/C40H52O16P4/c1-5-9-53-37-25-13-27-19-34(58(44,45)46)21-29(38(27)54-10-6-2)15-31-23-36(60(50,51)52)24-32(40(31)56-12-8-4)16-30-22-35(59(47,48)49)20-28(39(30)55-11-7-3)14-26(37)18-33(17-25)57(41,42)43/h17-24H,5-16H2,1-4H3,(H2,41,42,43)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52)
  • CanoSmiles: CCCOc1c2Cc3cc(cc(c3OCCC)Cc3cc(cc(Cc4c(c(Cc1cc(c2)P(=O)(O)O)cc(c4)P(=O)(O)O)OCCC)c3OCCC)P(=O)(O)O)P(=O)(O)O
  • IsoSmiles: O=P(O)(O)C1=CC(CC2=CC(P(O)(O)=O)=CC(CC3=CC(P(O)(O)=O)=CC(C4)=C3OCCC)=C2OCCC)=C(OCCC)C(CC5=C(OCCC)C4=CC(P(O)(O)=O)=C5)=C1