Molecular Tweezer-sodium dimethylphosphonate | SBID = 1513 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 25
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 6.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C44H34Li2O6P2
M / g/mol: 734.566682
Complexity:
Number of Conformers:

Identifiers

  • Tags: molecular tweezer, typical host
  • Name: Molecular Tweezer-sodium dimethylphosphonate
  • Preferred Abbreviation: Molecular Tweezer-sodium dimethylphosphonate
  • IUPAC Name:
  • CAS:
  • CID: -585
  • InChiKey: GFQIOEQJZQFVCM-UHFFFAOYSA-L
  • InChi: InChI=1S/C44H36O6P2.2Li/c1-51(45,46)49-43-39-35-17-37(33-15-29-25-11-23(27(29)13-31(33)35)19-7-3-5-9-21(19)25)41(39)44(50-52(2,47)48)42-38-18-36(40(42)43)32-14-28-24-12-26(30(28)16-34(32)38)22-10-6-4-8-20(22)24;;/h3-10,13-16,23-26,35-38H,11-12,17-18H2,1-2H3,(H,45,46)(H,47,48);;/q;2*+1/p-2
  • CanoSmiles: [O-]P(=O)(Oc1c2c(c(c3c1C1CC3c3c1cc1c(c3)C3CC1c1c3cccc1)OP(=O)(C)[O-])C1CC2c2c1cc1c(c2)C2CC1c1c2cccc1)C.[Li+].[Li+]
  • IsoSmiles: O=P(C)([O-])OC1=C2C(C3C4=CC5=C(C=C4C2C3)C6C7=C(C5C6)C=CC=C7)=C(OP(C)([O-])=O)C8=C1C9C%10=CC(C%11C(C=CC=C%12)=C%12C%13C%11)=C%13C=C%10C8C9.[Li+].[Li+]