pyrene-modified calix[4]arene derivative | SBID = 2065 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 0.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C80H70N2O14 | ||
| M / g/mol: | 1283.4168 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: calixarene, typical host
- Name: pyrene-modified calix[4]arene derivative
- Preferred Abbreviation: pyrene-modified calix[4]arene derivative
- IUPAC Name:
- CAS:
- CID: -892
- InChiKey: JCPDHZIRSKZEAN-UHFFFAOYSA-N
- InChi: InChI=1S/C80H70N2O14/c1-5-89-67(83)43-93-75-53-17-11-18-54(75)34-60-38-64(80(88)82-42-58-28-26-52-24-22-48-14-10-16-50-30-32-66(58)74(52)72(48)50)40-62(78(60)96-46-70(86)92-8-4)36-56-20-12-19-55(76(56)94-44-68(84)90-6-2)35-61-39-63(37-59(33-53)77(61)95-45-69(85)91-7-3)79(87)81-41-57-27-25-51-23-21-47-13-9-15-49-29-31-65(57)73(51)71(47)49/h9-32,37-40H,5-8,33-36,41-46H2,1-4H3,(H,81,87)(H,82,88)
- CanoSmiles: CCOC(=O)COc1c2cccc1Cc1cc(cc(c1OCC(=O)OCC)Cc1c(c(Cc3c(c(C2)cc(c3)C(=O)NCc2ccc3c4c2ccc2c4c(cc3)ccc2)OCC(=O)OCC)ccc1)OCC(=O)OCC)C(=O)NCc1ccc2c3c1ccc1c3c(cc2)ccc1
- IsoSmiles: O=C(NCC1=C(C=C2)C3=C(C=C1)C=CC4=CC=CC2=C43)C5=CC(CC6=CC=CC(CC7=C(OCC(OCC)=O)C(CC8=C(OCC(OCC)=O)C9=CC=C8)=CC(C(NCC%10=CC=C(C=C%11)C%12=C%10C=CC%13=CC=CC%11=C%13%12)=O)=C7)=C6OCC(OCC)=O)=C(OCC(OCC)=O)C(C9)=C5
