Dodecakis(4‐nitrobenzyl)bambus[6]uril | SBID = 1797 | 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: | 1.0 | ||
| Number of H-Bond Acceptors: | 35.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C114H97N35O35 | ||
| M / g/mol: | 2517.2 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: Dodecakis(4‐nitrobenzyl)bambus[6]uril
- Preferred Abbreviation:
- IUPAC Name:
- CAS:
- CID: -724
- InChiKey: VQWHVDKUQUVDKH-UHFFFAOYSA-N
- InChi: InChI=1S/C114H97N35O35/c150-90-47-23-78(24-48-90)60-126-102-101(125(108(126)156)59-77-21-45-89(46-22-77)149(183)184)137-65-135-98-97(121(55-73-13-37-85(38-14-73)145(175)176)106(154)122(98)56-74-15-39-86(40-16-74)146(177)178)133(112(135)160)63-131-94-93(117(51-69-5-29-81(30-6-69)141(167)168)104(152)118(94)52-70-7-31-82(32-8-70)142(169)170)129(110(131)158)61-127-91-92(116(50-68-3-27-80(28-4-68)140(165)166)103(151)115(91)49-67-1-25-79(26-2-67)139(163)164)128(109(127)157)62-130-95-96(120(54-72-11-35-84(36-12-72)144(173)174)105(153)119(95)53-71-9-33-83(34-10-71)143(171)172)132(111(130)159)64-134-99-100(136(113(134)161)66-138(102)114(137)162)124(58-76-19-43-88(44-20-76)148(181)182)107(155)123(99)57-75-17-41-87(42-18-75)147(179)180/h1-48,91-102,150H,49-66H2
- CanoSmiles: Oc1ccc(cc1)CN1C2N3CN4C(=O)N(C5C4N(Cc4ccc(cc4)[N+](=O)[O-])C(=O)N5Cc4ccc(cc4)[N+](=O)[O-])CN4C(=O)N(C5C4N(Cc4ccc(cc4)[N+](=O)[O-])C(=O)N5Cc4ccc(cc4)[N+](=O)[O-])CN4C(=O)N(CN5C(=O)N(CN6C(=O)N(CN(C2N(C1=O)Cc1ccc(cc1)[N+](=O)[O-])C3=O)C1N(Cc2ccc(cc2)[N+](=O)[O-])C(=O)N(C61)Cc1ccc(cc1)[N+](=O)[O-])C1N(Cc2ccc(cc2)[N+](=O)[O-])C(=O)N(C51)Cc1ccc(cc1)[N+](=O)[O-])C1C4N(Cc2ccc(cc2)[N+](=O)[O-])C(=O)N1Cc1ccc(cc1)[N+](=O)[O-]
- IsoSmiles: O=C1N(CC2=CC=C([N+]([O-])=O)C=C2)C3C(N4C(N3CN(C(N5CN(C(N6CN(C(N7CN(C(N8CN(C(N9C4)=O)C(C9N%10CC%11=CC=C(O)C=C%11)N(CC%12=CC=C([N+]([O-])=O)C=C%12)C%10=O)=O)C(C8N%13CC%14=CC=C([N+]([O-])=O)C=C%14)N(CC%15=CC=C([N+]([O-])=O)C=C%15)C%13=O)=O)C(C7N%16CC%17=CC=C([N+]([O-])=O)C=C%17)N(CC%18=CC=C([N+]([O-])=O)C=C%18)C%16=O)=O)C(C6N%19CC%20=CC=C([N+]([O-])=O)C=C%20)N(CC%21=CC=C([N+]([O-])=O)C=C%21)C%19=O)=O)C(C5N%22CC%23=CC=C([N+]([O-])=O)C=C%23)N(CC%24=CC=C([N+]([O-])=O)C=C%24)C%22=O)=O)N1CC%25=CC=C([N+]([O-])=O)C=C%25
