Pyridine-bisurea-receptor | SBID = 2227 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 114.0 | ||
| Ertl TPSA/Å2: | 113.61 | ||
| Hydrophilicity (PubChem XLogP): | 9.4 | ||
| Hydrophilicity (Cheng XLogP3): | 9.38 | ||
| 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: | C45H45N5O4 | ||
| M / g/mol: | 719.9 | ||
| Complexity: | 1260.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: receptor, anion
- Name: Pyridine-bisurea-receptor
- Preferred Abbreviation: Pyridine-bisurea-receptor
- IUPAC Name: 1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]pyridin-2-yl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea
- CAS:
- CID: 101799756
- InChiKey: VHWAJVIBOZZURP-UHFFFAOYSA-N
- InChi: InChI=1S/C45H45N5O4/c1-44(2,3)32-14-26-40(49-42(51)47-36-18-22-38(53-7)23-19-36)30(28-32)12-16-34-10-9-11-35(46-34)17-13-31-29-33(45(4,5)6)15-27-41(31)50-43(52)48-37-20-24-39(54-8)25-21-37/h9-11,14-15,18-29H,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=NC(=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=NC(=CC=C3)C#CC4=C(C=CC(=C4)C(C)(C)C)NC(=O)NC5=CC=C(C=C5)OC
