bisurea-receptor-OMe | SBID = 2224 | Compound |
Structure
Molecular Properties
| Interactions: | 4 | ||
| PubChem TPSA/Å2: | 110.0 | ||
| Ertl TPSA/Å2: | 109.95 | ||
| Hydrophilicity (PubChem XLogP): | 10.3 | ||
| Hydrophilicity (Cheng XLogP3): | 10.35 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 4.0 | ||
| Number of H-Bond Acceptors: | 5.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C47H48N4O5 | ||
| M / g/mol: | 748.9 | ||
| Complexity: | 1310.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: receptor, anion
- Name: bisurea-receptor-OMe
- Preferred Abbreviation: bisurea-receptor-OMe
- IUPAC Name: 1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-5-methoxyphenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea
- CAS:
- CID: 132552017
- InChiKey: YLVHESVSDUNAIJ-UHFFFAOYSA-N
- InChi: InChI=1S/C47H48N4O5/c1-46(2,3)35-14-24-42(50-44(52)48-37-16-20-39(54-7)21-17-37)33(29-35)12-10-31-26-32(28-41(27-31)56-9)11-13-34-30-36(47(4,5)6)15-25-43(34)51-45(53)49-38-18-22-40(55-8)23-19-38/h14-30H,1-9H3,(H2,48,50,52)(H2,49,51,53)
- CanoSmiles: CC(C)(C)C1=CC(=C(C=C1)NC(=O)NC2=CC=C(C=C2)OC)C#CC3=CC(=CC(=C3)OC)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)OC)C#CC4=C(C=CC(=C4)C(C)(C)C)NC(=O)NC5=CC=C(C=C5)OC
