Molecular Tweezer-lithium diphosphate | SBID = 1510 | 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: 8.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C42H28Li4O8P2
M / g/mol: 750.378442
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, typical host
  • Name: Molecular Tweezer-lithium diphosphate
  • Preferred Abbreviation: Molecular Tweezer-lithium diphosphate
  • IUPAC Name:
  • CAS:
  • CID: -582
  • InChiKey: KEPQDDAACZRRIT-UHFFFAOYSA-J
  • InChi: InChI=1S/C42H32O8P2.4Li/c43-51(44,45)49-41-37-33-15-34(30-12-26-22-9-21(25(26)11-29(30)33)17-5-1-2-6-18(17)22)38(37)42(50-52(46,47)48)40-36-16-35(39(40)41)31-13-27-23-10-24(28(27)14-32(31)36)20-8-4-3-7-19(20)23;;;;/h1-8,11-14,21-24,33-36H,9-10,15-16H2,(H2,43,44,45)(H2,46,47,48);;;;/q;4*+1/p-4
  • CanoSmiles: [O-]P(=O)(Oc1c2c(c(c3c1C1CC3c3c1cc1c(c3)C3CC1c1c3cccc1)OP(=O)([O-])[O-])C1CC2c2c1cc1c(c2)C2CC1c1c2cccc1)[O-].[Li+].[Li+].[Li+].[Li+]
  • IsoSmiles: O=P([O-])([O-])OC1=C2C(C3C4=CC5=C(C=C4C2C3)C6C7=C(C5C6)C=CC=C7)=C(OP([O-])([O-])=O)C8=C1C9C%10=CC(C%11C(C=CC=C%12)=C%12C%13C%11)=C%13C=C%10C8C9.[Li+].[Li+].[Li+].[Li+]