Meta-ethylphenylcucurbit[6]urils | SBID = 1905 | Compound | Custom Molecule

Struc Structure

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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: C44H44N24O12
M / g/mol: 1100.97376
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: Meta-ethylphenylcucurbit[6]urils
  • Preferred Abbreviation: mPheCB[6]
  • IUPAC Name: 1H,​4H,​14H,​17H-​2,​16:3,​15-​Dimethano-​5H,​6H,​7H,​8H,​9H,​10H,​11H,​12H,​13H,​18H,​19H,​20H,​21H,​22H,​23H,​24H,​25H,​26H-​2,​3,​4a,​5a,​6a,​7a,​8a,​9a,​10a,​11a,​12a,​13a,​15,​16,​17a,​18a,​19a,​20a,​21a,​22a,​23a,​24a,​25a,​26a-​tetracosaazabispenta​leno[1''',​6''':5'',​6'',​7'']​cycloocta[1'',​2'',​3'':3',​4']​pentaleno[1',​6':5,​6,​7]​cycloocta[1,​2,​3-​gh:1',​2',​3'-​g'h']​cycloocta[1,​2,​3-​cd:5,​6,​7-​c'd']​dipentalene-​1,​4,​6,​8,​10,​12,​14,​17,​19,​21,​23,​25-​dodecone, dodecahydro-​5-​(2-​phenylethyl)​-
  • CAS: 1598399-96-2
  • CID: -816
  • InChiKey: SGSMWIKIAMASGJ-UHFFFAOYSA-N
  • InChi: InChI=1S/C44H44N24O12/c69-33-45-8-46-22-24-50(34(46)70)11-54-26-28-58(38(54)74)15-62-30-32-66(42(62)78)18-65-31-29-61(41(65)77)14-57-27-25-53(37(57)73)10-49(33)23-21(45)47-9-48(22)36(72)52(24)13-56(26)40(76)60(28)17-64(30)44(80)68(32)20(7-6-19-4-2-1-3-5-19)67(31)43(79)63(29)16-59(27)39(75)55(25)12-51(23)35(47)71/h1-5,20-32H,6-18H2
  • CanoSmiles: O=C1N2CN3C(=O)N4C5C3N3CN6C2C2N1CN1C(=O)N7C8C1N(CN2C6=O)C(=O)N8CN1C2N(C7)C(=O)N6C2N(C1=O)CN1C2N(C6)C(=O)N6CN7C(=O)N(C4CCc4ccccc4)C4N(CN5C3=O)C(=O)N(C74)CN(C26)C1=O
  • IsoSmiles: O=C1N2C(N3C(N4CN5C(N6C7)=O)=O)C4N1CN(C5C6N8CN(C(N7C(N9C%10)=O)C9N%11CN(C(N%10C(N%12C%13)=O)C%12N%14CN(C(N%13C(N%15C%16CCC%17=CC=CC=C%17)=O)C%15N%18CN(C(N%16C(N%19C3)=O)C%19N%20C2)C%20=O)C%18=O)C%14=O)C%11=O)C8=O