Cucurbit[7]uril-tetramethylrhodamine conjugate | SBID = 1349 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 4
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 1.0
Number of H-Bond Acceptors: 23.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C90H87N35O19
M / g/mol: 1962.87688
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, cucurbituril, typical host
  • Name: Cucurbit[7]uril-tetramethylrhodamine conjugate
  • Preferred Abbreviation: TMR-CB7
  • IUPAC Name:
  • CAS:
  • CID: -482
  • InChiKey: PBNBYLJTNLWXOD-UHFFFAOYSA-N
  • InChi: InChI=1S/C90H87N35O19/c1-89-90(23-10-11-25-125-60-48-13-7-6-12-45(48)29-96(54-15-9-8-14-50(54)59(60)92-93-125)57(126)22-24-91-61(127)44-16-19-49(74(128)129)53(26-44)58-51-20-17-46(94(2)3)27-55(51)144-56-28-47(95(4)5)18-21-52(56)58)123-42-119-73-71-115(85(119)140)38-111-69-67-107(81(111)136)34-103-65-63-99(77(103)132)30-97-62-64-101(75(97)130)32-105-66-68-109(79(105)134)36-113-70-72(117(83(113)138)40-121(89)87(123)142)118-41-122(89)88(143)124(90)43-120(73)86(141)116(71)39-112(69)82(137)108(67)35-104(65)78(133)100(63)31-98(62)76(131)102(64)33-106(66)80(135)110(68)37-114(70)84(118)139/h6-9,12-21,26-28,62-73H,10-11,22-25,29-43H2,1-5H3,(H-,91,127,128,129)
  • CanoSmiles: CN(c1ccc2c(c1)oc1-c(c2c2cc(ccc2C(=O)[O-])C(=O)NCCC(=O)N2Cc3ccccc3-c3c(-c4c2cccc4)nnn3CCCCC23N4CN5C(=O)N6C7C5N5CN2C(=O)N2C3(C)N(C4=O)CN3C4N(C2)C(=O)N2C4N(C3=O)CN3C4N(C2)C(=O)N2C4N(C3=O)CN3C4N(C2)C(=O)N2CN8C(=O)N9CN%10C(=O)N(CN7C5=O)C5N(C6)C(=O)N(C%105)CN5C(=O)N(C8C95)CN(C3=O)C42)ccc(=[N+](C)C)c1)C
  • IsoSmiles: O=C1N(CN2C3C4N(CN5C6C7N(CN8C9C%10N%11C8=O)C5=O)C2=O)C(N(CN3C(N4CN6C(N7CN9C(N%10CN%12%13)=O)=O)=O)C(N%14CN%15C(N%16CN%17C(N%18CN%19C%12=O)=O)=O)=O)C%14N1CN%20C%15(CCCCN%21N=NC%22=C%21C(C=CC=C%23)=C%23CN(C(CCNC(C%24=CC(C(C%25=CC=C(N(C)C)C=C%25O%26)=C(C=C/%27)C%26=CC%27=[N+](C)\C)=C(C([O-])=O)C=C%24)=O)=O)C%28=C%22C=CC=C%28)C%16(C)N(CN%29C%17C%18N(CN%30C%19C%13N(C%11)C%30=O)C%29=O)C%20=O