bisurea-receptor | SBID = 2221 | Compound |
Structure
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
