bisurea-receptor-NO2 | SBID = 2217 | Compound |
Structure
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
