calix[4]arene bis-hydroxymethylphosphous acid | SBID = 1560 | 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: 12.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C36H42O12P2
M / g/mol: 728.659002
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, typical host
  • Name: calix[4]arene bis-hydroxymethylphosphous acid
  • Preferred Abbreviation: meso-Cx4-di(OPr)CHOHPO3H2
  • IUPAC Name:
  • CAS:
  • CID: -618
  • InChiKey: VQHVNMBFKZLVFX-UHFFFAOYSA-N
  • InChi: InChI=1S/C36H42O12P2/c1-3-11-47-33-21-7-5-8-22(33)14-26-18-30(36(40)50(44,45)46)20-28(32(26)38)16-24-10-6-9-23(34(24)48-12-4-2)15-27-19-29(35(39)49(41,42)43)17-25(13-21)31(27)37/h5-10,17-20,35-40H,3-4,11-16H2,1-2H3,(H2,41,42,43)(H2,44,45,46)
  • CanoSmiles: CCCOc1c2cccc1Cc1cc(cc(c1O)Cc1c(c(Cc3c(c(C2)cc(c3)C(P(=O)(O)O)O)O)ccc1)OCCC)C(P(=O)(O)O)O
  • IsoSmiles: OC1=C(CC2=CC=CC(CC3=C(O)C(C4)=CC(C(O)([H])P(O)(O)=O)=C3)=C2OCCC)C=C(C(O)(P(O)(O)=O)[H])C=C1CC5=CC=CC4=C5OCCC