bisurea-receptor | SBID = 2221 | Compound | Pubchem logo

Molecular Properties

Interactions: 4
PubChem TPSA/Å2: 101.0
Ertl TPSA/Å2: 100.72
Hydrophilicity (PubChem XLogP): 10.4
Hydrophilicity (Cheng XLogP3): 10.37
Charge: 0.0
Number of H-Bond Donors: 4.0
Number of H-Bond Acceptors: 4.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 0.0
3D Volume/Å3:
Sum Formula: C46H46N4O4
M / g/mol: 718.9
Complexity: 1250.0
Number of Conformers: 0.0

Identifiers

  • Tags: receptor, anion
  • Name: bisurea-receptor
  • Preferred Abbreviation: bisurea-receptor
  • IUPAC Name: 1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea
  • CAS:
  • CID: 132201532
  • InChiKey: XHGLPWMGRZQBAZ-UHFFFAOYSA-N
  • InChi: InChI=1S/C46H46N4O4/c1-45(2,3)35-16-26-41(49-43(51)47-37-18-22-39(53-7)23-19-37)33(29-35)14-12-31-10-9-11-32(28-31)13-15-34-30-36(46(4,5)6)17-27-42(34)50-44(52)48-38-20-24-40(54-8)25-21-38/h9-11,16-30H,1-8H3,(H2,47,49,51)(H2,48,50,52)
  • CanoSmiles: CC(C)(C)C1=CC(=C(C=C1)NC(=O)NC2=CC=C(C=C2)OC)C#CC3=CC(=CC=C3)C#CC4=C(C=CC(=C4)C(C)(C)C)NC(=O)NC5=CC=C(C=C5)OC
  • IsoSmiles: CC(C)(C)C1=CC(=C(C=C1)NC(=O)NC2=CC=C(C=C2)OC)C#CC3=CC(=CC=C3)C#CC4=C(C=CC(=C4)C(C)(C)C)NC(=O)NC5=CC=C(C=C5)OC