bisurea-receptor-tBu | SBID = 2226 | Compound |
Structure
Molecular Properties
| Interactions: | 4 | ||
| PubChem TPSA/Å2: | 101.0 | ||
| Ertl TPSA/Å2: | 100.72 | ||
| Hydrophilicity (PubChem XLogP): | 12.0 | ||
| Hydrophilicity (Cheng XLogP3): | 12.05 | ||
| 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: | C50H54N4O4 | ||
| M / g/mol: | 775.0 | ||
| Complexity: | 1370.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: receptor, anion
- Name: bisurea-receptor-tBu
- Preferred Abbreviation: bisurea-receptor-tBu
- IUPAC Name: 1-[4-tert-butyl-2-[2-[3-tert-butyl-5-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea
- CAS:
- CID: 132552016
- InChiKey: ZPDFBFZSXMDMOG-UHFFFAOYSA-N
- InChi: InChI=1S/C50H54N4O4/c1-48(2,3)37-16-26-44(53-46(55)51-40-18-22-42(57-10)23-19-40)35(31-37)14-12-33-28-34(30-39(29-33)50(7,8)9)13-15-36-32-38(49(4,5)6)17-27-45(36)54-47(56)52-41-20-24-43(58-11)25-21-41/h16-32H,1-11H3,(H2,51,53,55)(H2,52,54,56)
- CanoSmiles: CC(C)(C)C1=CC(=C(C=C1)NC(=O)NC2=CC=C(C=C2)OC)C#CC3=CC(=CC(=C3)C(C)(C)C)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(C)(C)C)C#CC4=C(C=CC(=C4)C(C)(C)C)NC(=O)NC5=CC=C(C=C5)OC
