Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane | SBID = 626 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 12 | ||
| 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: | C54H32O12S6 | ||
| M / g/mol: | 1065.2 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, typical host
- Name: Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane
- Preferred Abbreviation: Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane
- IUPAC Name:
- CAS:
- CID: -151
- InChiKey: GHALOXPEKSHGCB-RYNIKXGVSA-N
- InChi: InChI=1S/C54H32O12S6/c55-49(56)43-37-25-7-1-19-13-31(25)38(44(43)50(57)58)26-9-3-21(15-32(26)37)69-70-22-5-11-29-35(16-22)41-30-12-6-24(18-36(30)42(29)48(54(65)66)47(41)53(63)64)72-71-23-4-10-28-34(17-23)40-27-8-2-20(68-67-19)14-33(27)39(28)45(51(59)60)46(40)52(61)62/h1-5,7-18,24,37-42H,6H2,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/t24-,37-,38?,39-,40?,41+,42?/m0/s1
- CanoSmiles: O=C(C1=C(C(O)=O)[C@@H]2C3=CC(SSC(C=C4)=CC5=C4[C@H]6C7=CC8=CC=C7C5C(C(O)=O)=C6C(O)=O)=CC=C3C1C9=C2C=CC(SS[C@@H](CC=C%10%11)C=C%10C%12C(C=CC(SS8)=C%13)=C%13[C@@H]%11C(C(O)=O)=C%12C(O)=O)=C9)O
- IsoSmiles: O=C(C1=C(C(O)=O)[C@@H]2C3=CC(SSC(C=C4)=CC5=C4[C@H]6C7=CC8=CC=C7C5C(C(O)=O)=C6C(O)=O)=CC=C3C1C9=C2C=CC(SS[C@@H](CC=C%10%11)C=C%10C%12C(C=CC(SS8)=C%13)=C%13[C@@H]%11C(C(O)=O)=C%12C(O)=O)=C9)O
