Macrobicyclic cyclophane | SBID = 568 | 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: | C81H111N5O6 | ||
| M / g/mol: | 1250.81 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, typical host
- Name: Macrobicyclic cyclophane
- Preferred Abbreviation: Macrobicyclic cyclophane
- IUPAC Name:
- CAS:
- CID: -136
- InChiKey: XRRGMEMFGILYHG-UHFFFAOYSA-N
- InChi: InChI=1S/C81H111N5O6/c1-16-82-25-19-79(20-26-82)67-43-55(4)73(56(5)44-67)87-37-31-85-33-39-89-75-59(8)47-69(48-60(75)9)80(21-27-83(17-2)28-22-80)70-49-61(10)76(62(11)50-70)90-40-34-86(32-38-88-74-57(6)45-68(79)46-58(74)7)36-42-92-78-65(14)53-72(54-66(78)15)81(23-29-84(18-3)30-24-81)71-51-63(12)77(64(13)52-71)91-41-35-85/h43-54H,16-42H2,1-15H3
- CanoSmiles: CC1=C(OCCN2CCOC3=CC=C(C45CCN(CC)CC4)C=C3)C(C)=CC(C6(C7=CC(C)=C(OCCN(CCOC8=C(C)C=C5C=C8C)CCOC9=C(C)C=C(C=C9C)C%10(CCN(CC)CC%10)C%11=CC=C(C(C)=C%11)OCC2)C(C)=C7)CCN(CC)CC6)=C1
- IsoSmiles: CC1=C(OCCN2CCOC3=CC=C(C45CCN(CC)CC4)C=C3)C(C)=CC(C6(C7=CC(C)=C(OCCN(CCOC8=C(C)C=C5C=C8C)CCOC9=C(C)C=C(C=C9C)C%10(CCN(CC)CC%10)C%11=CC=C(C(C)=C%11)OCC2)C(C)=C7)CCN(CC)CC6)=C1
