Dodecakis(2‐nitrobenzyl)bambus[6]uril | SBID = 1799 | 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: | 0.0 | ||
| Number of H-Bond Acceptors: | 36.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C114H96N36O36 | ||
| M / g/mol: | 2546.2 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: bambusurils, typical host
- Name: Dodecakis(2‐nitrobenzyl)bambus[6]uril
- Preferred Abbreviation:
- IUPAC Name:
- CAS:
- CID: -725
- InChiKey: HCUNNHRGTSVRIO-UHFFFAOYSA-N
- InChi: InChI=1S/C114H96N36O36/c151-103-115(49-67-25-1-13-37-79(67)139(163)164)91-92(116(103)50-68-26-2-14-38-80(68)140(165)166)128-62-130-95-96(120(54-72-30-6-18-42-84(72)144(173)174)105(153)119(95)53-71-29-5-17-41-83(71)143(171)172)132(111(130)159)64-134-99-100(124(58-76-34-10-22-46-88(76)148(181)182)107(155)123(99)57-75-33-9-21-45-87(75)147(179)180)136(113(134)161)66-138-102-101(125(59-77-35-11-23-47-89(77)149(183)184)108(156)126(102)60-78-36-12-24-48-90(78)150(185)186)137(114(138)162)65-135-98-97(121(55-73-31-7-19-43-85(73)145(175)176)106(154)122(98)56-74-32-8-20-44-86(74)146(177)178)133(112(135)160)63-131-94-93(129(110(131)158)61-127(91)109(128)157)117(51-69-27-3-15-39-81(69)141(167)168)104(152)118(94)52-70-28-4-16-40-82(70)142(169)170/h1-48,91-102H,49-66H2
- CanoSmiles: O=C1N2CN3C(=O)N(C4C3N(Cc3ccccc3[N+](=O)[O-])C(=O)N4Cc3ccccc3[N+](=O)[O-])CN3C(=O)N(C4C3N(Cc3ccccc3[N+](=O)[O-])C(=O)N4Cc3ccccc3[N+](=O)[O-])CN3C(=O)N(CN4C(=O)N(CN5C(=O)N(CN1C1C2N(Cc2ccccc2[N+](=O)[O-])C(=O)N1Cc1ccccc1[N+](=O)[O-])C1N(Cc2ccccc2[N+](=O)[O-])C(=O)N(C51)Cc1ccccc1[N+](=O)[O-])C1N(Cc2ccccc2[N+](=O)[O-])C(=O)N(C41)Cc1ccccc1[N+](=O)[O-])C1C3N(Cc2ccccc2[N+](=O)[O-])C(=O)N1Cc1ccccc1[N+](=O)[O-]
- IsoSmiles: O=C1N(CC2=C([N+]([O-])=O)C=CC=C2)C3C(N4C(N3CN(C(N5CN(C(N6CN(C(N7CN(C(N8CN(C(N9C4)=O)C(C9N%10CC%11=C([N+]([O-])=O)C=CC=C%11)N(CC%12=CC=CC=C%12[N+]([O-])=O)C%10=O)=O)C(C8N%13CC%14=C([N+]([O-])=O)C=CC=C%14)N(CC%15=CC=CC=C%15[N+]([O-])=O)C%13=O)=O)C(C7N%16CC%17=C([N+]([O-])=O)C=CC=C%17)N(CC%18=CC=CC=C%18[N+]([O-])=O)C%16=O)=O)C(C6N%19CC%20=C([N+]([O-])=O)C=CC=C%20)N(CC%21=CC=CC=C%21[N+]([O-])=O)C%19=O)=O)C(C5N%22CC%23=C([N+]([O-])=O)C=CC=C%23)N(CC%24=CC=CC=C%24[N+]([O-])=O)C%22=O)=O)N1CC%25=C([N+]([O-])=O)C=CC=C%25
