H+Pyridine-bisurea-receptorTFA | SBID = 2228 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2: 106.87
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 11.17
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C47H46F3N5O6
M / g/mol: 833.8932496
Complexity:
Number of Conformers:

Identifiers

  • Tags: receptor, anion
  • Name: H+Pyridine-bisurea-receptorTFA
  • Preferred Abbreviation: H+Pyridine-bisurea-receptorTFA
  • IUPAC Name:
  • CAS:
  • CID: -979
  • InChiKey: YURNMAMWHBVCPP-UHFFFAOYSA-N
  • InChi: InChI=1S/C45H45N5O4.C2HF3O2/c1-44(2,3)32-14-26-40(49-42(51)47-36-18-22-38(53-7)23-19-36)30(28-32)12-16-34-10-9-11-35(46-34)17-13-31-29-33(45(4,5)6)15-27-41(31)50-43(52)48-37-20-24-39(54-8)25-21-37;3-2(4,5)1(6)7/h9-11,14-15,18-29H,1-8H3,(H2,47,49,51)(H2,48,50,52);(H,6,7)
  • CanoSmiles: [O-]C(=O)C(F)(F)F.COc1ccc(cc1)NC(=O)Nc1ccc(cc1C#Cc1cccc([nH+]1)C#Cc1cc(ccc1NC(=O)Nc1ccc(cc1)OC)C(C)(C)C)C(C)(C)C
  • IsoSmiles: CC(C)(C)C1=CC(C#CC2=[NH+]C(C#CC3=CC(C(C)(C)C)=CC=C3N(C(N(C4=CC=C(OC)C=C4)[H])=O)[H])=CC=C2)=C(N(C(N(C5=CC=C(OC)C=C5)[H])=O)[H])C=C1.FC(F)(C([O-])=O)F