Dodecabenzylbambus[6]uril | SBID = 1650 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 36 | ||
| 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: | 0.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C114H108N24O12 | ||
| M / g/mol: | 2006.23 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, typical host
- Name: Dodecabenzylbambus[6]uril
- Preferred Abbreviation: Bn12BU
- IUPAC Name:
- CAS: 2241736-04-7
- CID: -647
- InChiKey: XWDQZQAFBLCFDX-UHFFFAOYSA-N
- InChi: InChI=1S/C114H108N24O12/c139-103-115(61-79-37-13-1-14-38-79)91-92(116(103)62-80-39-15-2-16-40-80)128-74-130-95-96(120(66-84-47-23-6-24-48-84)105(141)119(95)65-83-45-21-5-22-46-83)132(111(130)147)76-134-99-100(124(70-88-55-31-10-32-56-88)107(143)123(99)69-87-53-29-9-30-54-87)136(113(134)149)78-138-102-101(125(71-89-57-33-11-34-58-89)108(144)126(102)72-90-59-35-12-36-60-90)137(114(138)150)77-135-98-97(121(67-85-49-25-7-26-50-85)106(142)122(98)68-86-51-27-8-28-52-86)133(112(135)148)75-131-94-93(129(110(131)146)73-127(91)109(128)145)117(63-81-41-17-3-18-42-81)104(140)118(94)64-82-43-19-4-20-44-82/h1-60,91-102H,61-78H2
- CanoSmiles: O=C1N2CN3C(=O)N(C4C3N(Cc3ccccc3)C(=O)N4Cc3ccccc3)CN3C(=O)N(C4C3N(Cc3ccccc3)C(=O)N4Cc3ccccc3)CN3C(=O)N(CN4C(=O)N(CN5C(=O)N(CN1C1C2N(Cc2ccccc2)C(=O)N1Cc1ccccc1)C1C5N(C(=O)N1Cc1ccccc1)Cc1ccccc1)C1C4N(C(=O)N1Cc1ccccc1)Cc1ccccc1)C1C3N(Cc2ccccc2)C(=O)N1Cc1ccccc1
- IsoSmiles: O=C(N3CN(C(N7CN(C(N%11CN(C(N%15CN(C(N%19CN%20C%23C%21N(CC%25=CC=CC=C%25)C(N%23CC%24=CC=CC=C%24)=O)=O)C%17C%19N(CC%22=CC=CC=C%22)C(N%17CC%18=CC=CC=C%18)=O)=O)C%13C%15N(CC%16=CC=CC=C%16)C(N%13CC%14=CC=CC=C%14)=O)=O)C9C%11N(CC%12=CC=CC=C%12)C(N9CC%10=CC=CC=C%10)=O)=O)C5C7N(CC8=CC=CC=C8)C(N5CC6=CC=CC=C6)=O)N(CN%21C%20=O)C1C3N(CC4=CC=CC=C4)C(N1CC2=CC=CC=C2)=O
