dodeca(4-trifluoromethylthiobenzyl)bambus[6]uril | SBID = 1819 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 7 | ||
| 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: | C120H84F36N24O12S12 | ||
| M / g/mol: | 3122.82707519999 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: dodeca(4-trifluoromethylthiobenzyl)bambus[6]uril
- Preferred Abbreviation: 4-trifluoromethylthiobenzyl-BU
- IUPAC Name:
- CAS:
- CID: -745
- InChiKey: ULPOZACKXFQZDG-UHFFFAOYSA-N
- InChi: InChI=1S/C120H84F36N24O12S12/c121-109(122,123)193-73-25-1-61(2-26-73)49-157-85-86(158(97(157)181)50-62-3-27-74(28-4-62)194-110(124,125)126)170-103(187)169(85)171-87-88(160(52-64-7-31-76(32-8-64)196-112(130,131)132)98(182)159(87)51-63-5-29-75(30-6-63)195-111(127,128)129)173(104(171)188)175-91-92(164(56-68-15-39-80(40-16-68)200-116(142,143)144)100(184)163(91)55-67-13-37-79(38-14-67)199-115(139,140)141)177(106(175)190)179-95-96(168(60-72-23-47-84(48-24-72)204-120(154,155)156)102(186)167(95)59-71-21-45-83(46-22-71)203-119(151,152)153)180(108(179)192)178-94-93(165(57-69-17-41-81(42-18-69)201-117(145,146)147)101(185)166(94)58-70-19-43-82(44-20-70)202-118(148,149)150)176(107(178)191)174-90-89(172(170)105(174)189)161(53-65-9-33-77(34-10-65)197-113(133,134)135)99(183)162(90)54-66-11-35-78(36-12-66)198-114(136,137)138/h1-48,85-96H,49-60H2
- CanoSmiles: FC(Sc1ccc(cc1)CN1C2C(N(C1=O)Cc1ccc(cc1)SC(F)(F)F)N1C(=O)N2N2C(=O)N(C3C2N(Cc2ccc(cc2)SC(F)(F)F)C(=O)N3Cc2ccc(cc2)SC(F)(F)F)N2C(=O)N(C3C2N(Cc2ccc(cc2)SC(F)(F)F)C(=O)N3Cc2ccc(cc2)SC(F)(F)F)N2C(=O)N(N3C(=O)N(N4C(=O)N1C1C4N(C(=O)N1Cc1ccc(cc1)SC(F)(F)F)Cc1ccc(cc1)SC(F)(F)F)C1C3N(C(=O)N1Cc1ccc(cc1)SC(F)(F)F)Cc1ccc(cc1)SC(F)(F)F)C1C2N(Cc2ccc(cc2)SC(F)(F)F)C(=O)N1Cc1ccc(cc1)SC(F)(F)F)(F)F
- IsoSmiles: O=C1N(CC2=CC=C(SC(F)(F)F)C=C2)C(N3N4C5N(CC6=CC=C(SC(F)(F)F)C=C6)C(N(CC7=CC=C(SC(F)(F)F)C=C7)C5N(N8C9N(CC%10=CC=C(SC(F)(F)F)C=C%10)C(N(CC%11=CC=C(SC(F)(F)F)C=C%11)C9N%12C8=O)=O)C4=O)=O)C(N(N%13C%14N(CC%15=CC=C(SC(F)(F)F)C=C%15)C(N(CC%16=CC=C(SC(F)(F)F)C=C%16)C%14N(N%17C%18N(CC%19=CC=C(SC(F)(F)F)C=C%19)C(N(CC%20=CC=C(SC(F)(F)F)C=C%20)C%18N(N%21C%22N(CC%23=CC=C(SC(F)(F)F)C=C%23)C(N(CC%24=CC=C(SC(F)(F)F)C=C%24)C%22N%12C%21=O)=O)C%17=O)=O)C%13=O)=O)C3=O)N1CC%25=CC=C(SC(F)(F)F)C=C%25
