Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane | SBID = 623 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 18 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | |||
| Number of H-Bond Donors: | |||
| Number of H-Bond Acceptors: | |||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C43H26O10S6 | ||
| M / g/mol: | 895.03 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, typical host
- Name: Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane
- Preferred Abbreviation: Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane
- IUPAC Name:
- CAS:
- CID: -150
- InChiKey: RHSRPUFWRBYEGD-FIHGJAEOSA-N
- InChi: InChI=1S/C43H26O10S6/c44-39(45)16-9-21-11-22(10-16)59-57-20-4-8-26-30(15-20)34-24-6-2-18(13-28(24)32(26)36(41(48)49)38(34)43(52)53)55-54-17-1-5-23-27(12-17)31-25-7-3-19(56-58-21)14-29(25)33(23)37(42(50)51)35(31)40(46)47/h1-3,5-15,20,31-34H,4H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t20-,31+,32?,33?,34+/m1/s1
- CanoSmiles: O=C(C1=C(C(O)=O)[C@@H]2C3=CC(SSC(C=C4)=CC5=C4[C@@H]6C(C(O)=O)=C(C(O)=O)C5C7=CC[C@@H](SSC8=CC(C(O)=O)=CC(SS9)=C8)C=C76)=CC=C3C1C%10=C2C=CC9=C%10)O
- IsoSmiles: O=C(C1=C(C(O)=O)[C@@H]2C3=CC(SSC(C=C4)=CC5=C4[C@@H]6C(C(O)=O)=C(C(O)=O)C5C7=CC[C@@H](SSC8=CC(C(O)=O)=CC(SS9)=C8)C=C76)=CC=C3C1C%10=C2C=CC9=C%10)O
