dodeca(3,5-trifluoromethyl)bambus[6]urils | SBID = 1822 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 5 | ||
| 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: | C134H80F72N24O12 | ||
| M / g/mol: | 3586.1076304 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: dodeca(3,5-trifluoromethyl)bambus[6]urils
- Preferred Abbreviation: 3,5-trifluoromethylbenzyl-BU
- IUPAC Name:
- CAS:
- CID: -746
- InChiKey: SUOWHUKSOXEWAL-UHFFFAOYSA-N
- InChi: InChI=1S/C132H78F66N24O12.2CHF3/c1-51-3-52(2)5-53(4-51)39-199-87-88(200(99(199)223)40-54-6-65(111(133,134)135)28-66(7-54)112(136,137)138)212-105(229)211(87)213-89-90(202(42-56-10-69(115(145,146)147)30-70(11-56)116(148,149)150)100(224)201(89)41-55-8-67(113(139,140)141)29-68(9-55)114(142,143)144)215(106(213)230)217-93-94(206(46-60-18-77(123(169,170)171)34-78(19-60)124(172,173)174)102(226)205(93)45-59-16-75(121(163,164)165)33-76(17-59)122(166,167)168)219(108(217)232)221-97-98(210(50-64-26-85(131(193,194)195)38-86(27-64)132(196,197)198)104(228)209(97)49-63-24-83(129(187,188)189)37-84(25-63)130(190,191)192)222(110(221)234)220-96-95(207(47-61-20-79(125(175,176)177)35-80(21-61)126(178,179)180)103(227)208(96)48-62-22-81(127(181,182)183)36-82(23-62)128(184,185)186)218(109(220)233)216-92-91(214(212)107(216)231)203(43-57-12-71(117(151,152)153)31-72(13-57)118(154,155)156)101(225)204(92)44-58-14-73(119(157,158)159)32-74(15-58)120(160,161)162;2*2-1(3)4/h3-38,87-98H,39-50H2,1-2H3;2*1H
- CanoSmiles: Cc1cc(C)cc(c1)CN1C(=O)N(C2C1N1C(=O)N2N2C(=O)N(C3C2N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)N3Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N2C(=O)N(C3C2N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)N3Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N2C(=O)N(N3C(=O)N(N4C(=O)N1C1C4N(C(=O)N1Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C1N(Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C(=O)N(C31)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C1C2N(C(=O)N1Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F.FC(F)F.FC(F)F
- IsoSmiles: O=C1N(CC2=CC(C)=CC(C)=C2)C(N3N4C5N(CC6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)C(N(CC7=CC(C(F)(F)F)=CC(C(F)(F)F)=C7)C5N(N8C9N(CC%10=CC(C(F)(F)F)=CC(C(F)(F)F)=C%10)C(N(CC%11=CC(C(F)(F)F)=CC(C(F)(F)F)=C%11)C9N%12C8=O)=O)C4=O)=O)C(N(N%13C%14N(CC%15=CC(C(F)(F)F)=CC(C(F)(F)F)=C%15)C(N(CC%16=CC(C(F)(F)F)=CC(C(F)(F)F)=C%16)C%14N(N%17C%18N(CC%19=CC(C(F)(F)F)=CC(C(F)(F)F)=C%19)C(N(CC%20=CC(C(F)(F)F)=CC(C(F)(F)F)=C%20)C%18N(N%21C%22N(CC%23=CC(C(F)(F)F)=CC(C(F)(F)F)=C%23)C(N(CC%24=CC(C(F)(F)F)=CC(C(F)(F)F)=C%24)C%22N%12C%21=O)=O)C%17=O)=O)C%13=O)=O)C3=O)N1CC%25=CC(C(F)(F)F)=CC(C(F)(F)F)=C%25.FC(F)F.FC(F)F
