Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril | SBID = 579 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 37 | ||
| 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: | C56H36N24O32 | ||
| M / g/mol: | 1557.04 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: cucurbituril, typical host
- Name: Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril
- Preferred Abbreviation: Tetrahydropyridazinophthalazine-tetraone-CB6
- IUPAC Name:
- CAS:
- CID: -138
- InChiKey: UWPITXSGJOFOKX-UHFFFAOYSA-N
- InChi: InChI=1S/C56H36N24O32/c81-25-17-1-18-20-2-19(17)27(83)75-11-67-43(107)59-7-63-47(111)71-15-79-31(87)23-4-24-22(3-21(23)29(85)77(79)13-69-45(109)61(51(63,35(93)94)55(69,71)39(101)102)5-57-41(105)65(9-73(25)75)53(67,37(97)98)49(57,59)33(89)90)30(86)78-14-70-46(110)62-6-58-42(106)66-10-74(26(18)82)76(28(20)84)12-68-44(108)60(50(58,34(91)92)54(66,68)38(99)100)8-64-48(112)72(16-80(78)32(24)88)56(70,40(103)104)52(62,64)36(95)96/h1-4H,5-16H2,(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)
- CanoSmiles: O=C1C2=CC3=C(C=C2C(N4[N@]1C[N@](C5=O)C(C([N@]5C[N@](C([N@]6C7(C(O)=O)N8CN9[N@](C(C(C=C(C%10=C%11)C([N@@](C[N@]%12C%13(C(O)=O)N%14C%15)N%15C%10=O)=O)=C%11C9=O)=O)C6)=O)C7(C(O)=O)N(C8=O)C%16)(C(O)=O)N%16C%17=O)(C(O)=O)N%17C4)=O)C([N](CN%18C%19(C(O)=O)C%20(C(O)=O)N(CN(C%21%13C(O)=O)C%14=O)C%18=O)=[N](C[N@]%19C([N@]%20C[N@]%21C%12=O)=O)C3=O)=O
- IsoSmiles: O=C1C2=CC3=C(C=C2C(N4[N@]1C[N@](C5=O)C(C([N@]5C[N@](C([N@]6C7(C(O)=O)N8CN9[N@](C(C(C=C(C%10=C%11)C([N@@](C[N@]%12C%13(C(O)=O)N%14C%15)N%15C%10=O)=O)=C%11C9=O)=O)C6)=O)C7(C(O)=O)N(C8=O)C%16)(C(O)=O)N%16C%17=O)(C(O)=O)N%17C4)=O)C([N](CN%18C%19(C(O)=O)C%20(C(O)=O)N(CN(C%21%13C(O)=O)C%14=O)C%18=O)=[N](C[N@]%19C([N@]%20C[N@]%21C%12=O)=O)C3=O)=O
