Benzofluorinated Bambusurils | SBID = 1789 | 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: | C108H36F60N24O12 | ||
| M / g/mol: | 3001.499232 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: Benzofluorinated Bambusurils
- Preferred Abbreviation: Bn12F60Bambu
- IUPAC Name:
- CAS:
- CID: -720
- InChiKey: MQEDMWKERORYBV-UHFFFAOYSA-N
- InChi: InChI=1S/C108H36F60N24O12/c109-25-13(26(110)50(134)73(157)49(25)133)1-169-85-86(170(97(169)193)2-14-27(111)51(135)74(158)52(136)28(14)112)182-103(199)181(85)183-87-88(172(4-16-31(115)55(139)76(160)56(140)32(16)116)98(194)171(87)3-15-29(113)53(137)75(159)54(138)30(15)114)185(104(183)200)187-91-92(176(8-20-39(123)63(147)80(164)64(148)40(20)124)100(196)175(91)7-19-37(121)61(145)79(163)62(146)38(19)122)189(106(187)202)191-95-96(180(12-24-47(131)71(155)84(168)72(156)48(24)132)102(198)179(95)11-23-45(129)69(153)83(167)70(154)46(23)130)192(108(191)204)190-94-93(177(9-21-41(125)65(149)81(165)66(150)42(21)126)101(197)178(94)10-22-43(127)67(151)82(166)68(152)44(22)128)188(107(190)203)186-90-89(184(182)105(186)201)173(5-17-33(117)57(141)77(161)58(142)34(17)118)99(195)174(90)6-18-35(119)59(143)78(162)60(144)36(18)120/h85-96H,1-12H2
- CanoSmiles: O=C1N2C3C(N1N1C(=O)N(C4C1N(Cc1c(F)c(F)c(c(c1F)F)F)C(=O)N4Cc1c(F)c(F)c(c(c1F)F)F)N1C(=O)N(C4C1N(Cc1c(F)c(F)c(c(c1F)F)F)C(=O)N4Cc1c(F)c(F)c(c(c1F)F)F)N1C(=O)N(N4C(=O)N(N5C(=O)N2C2C5N(C(=O)N2Cc2c(F)c(F)c(c(c2F)F)F)Cc2c(F)c(F)c(c(c2F)F)F)C2C4N(C(=O)N2Cc2c(F)c(F)c(c(c2F)F)F)Cc2c(F)c(F)c(c(c2F)F)F)C2C1N(C(=O)N2Cc1c(F)c(F)c(c(c1F)F)F)Cc1c(F)c(F)c(c(c1F)F)F)N(C(=O)N3Cc1c(F)c(F)c(c(c1F)F)F)Cc1c(F)c(F)c(c(c1F)F)F
- IsoSmiles: O=C1N(CC2=C(F)C(F)=C(F)C(F)=C2F)C(N(N3C(C(N(N4C(C(N(N5C(C(N6C5=O)N7CC8=C(F)C(F)=C(F)C(F)=C8F)N(CC9=C(F)C(F)=C(F)C(F)=C9F)C7=O)C4=O)N%10CC%11=C(F)C(F)=C(F)C(F)=C%11F)N(CC%12=C(F)C(F)=C(F)C(F)=C%12F)C%10=O)C3=O)N%13CC%14=C(F)C(F)=C(F)C(F)=C%14F)N(CC%15=C(F)C(F)=C(F)C(F)=C%15F)C%13=O)C%16=O)C(N%16N%17C(C(N(N%18C(C(N6C%18=O)N%19CC%20=C(F)C(F)=C(F)C(F)=C%20F)N(CC%21=C(F)C(F)=C(F)C(F)=C%21F)C%19=O)C%17=O)N%22CC%23=C(F)C(F)=C(F)C(F)=C%23F)N(CC%24=C(F)C(F)=C(F)C(F)=C%24F)C%22=O)N1CC%25=C(F)C(F)=C(F)C(F)=C%25F
