bisurea-receptor-NO2 | SBID = 2217 | Compound | Pubchem logo

Molecular Properties

Interactions: 4
PubChem TPSA/Å2: 147.0
Ertl TPSA/Å2: 146.54
Hydrophilicity (PubChem XLogP): 10.2
Hydrophilicity (Cheng XLogP3): 10.2
Charge: 0.0
Number of H-Bond Donors: 4.0
Number of H-Bond Acceptors: 6.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 0.0
3D Volume/Å3:
Sum Formula: C46H45N5O6
M / g/mol: 763.9
Complexity: 1380.0
Number of Conformers: 0.0

Identifiers

  • Tags: receptor, anion
  • Name: bisurea-receptor-NO2
  • Preferred Abbreviation: bisurea-receptor-NO2
  • IUPAC Name: 1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-5-nitrophenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea
  • CAS:
  • CID: 132552014
  • InChiKey: RCTFHCITRCNEBJ-UHFFFAOYSA-N
  • InChi: InChI=1S/C46H45N5O6/c1-45(2,3)34-13-23-41(49-43(52)47-36-15-19-39(56-7)20-16-36)32(28-34)11-9-30-25-31(27-38(26-30)51(54)55)10-12-33-29-35(46(4,5)6)14-24-42(33)50-44(53)48-37-17-21-40(57-8)22-18-37/h13-29H,1-8H3,(H2,47,49,52)(H2,48,50,53)
  • CanoSmiles: CC(C)(C)C1=CC(=C(C=C1)NC(=O)NC2=CC=C(C=C2)OC)C#CC3=CC(=CC(=C3)[N+](=O)[O-])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)[N+](=O)[O-])C#CC4=C(C=CC(=C4)C(C)(C)C)NC(=O)NC5=CC=C(C=C5)OC