hexamethylcucurbit[6]uril | SBID = 2123 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 17
PubChem TPSA/Å2:
Ertl TPSA/Å2: 282.6
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): -5.73
Charge: 0.0
Number of H-Bond Donors:
Number of H-Bond Acceptors:
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C42H48N24O12
M / g/mol: 1080.98
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host
  • Name: hexamethylcucurbit[6]uril
  • Preferred Abbreviation: Me6CB6
  • IUPAC Name:
  • CAS:
  • CID: -935
  • InChiKey: WHLSEYCOAKQTTC-UHFFFAOYSA-N
  • InChi: InChI=1S/C42H48N24O12/c1-37-38(2)57-9-45-21-22-49(27(45)69)13-61-35(77)65-17-53-24-23-51(29(53)71)15-63-33(75)59-11-47-20-19(43(25(47)67)7-55(37)31(57)73)44-8-56(37)32(74)58(38)10-46(21)28(70)50(22)14-62-36(78)66(42(65,6)41(61,62)5)18-54(24)30(72)52(23)16-64-34(76)60(12-48(20)26(44)68)39(59,3)40(63,64)4/h19-24H,7-18H2,1-6H3
  • CanoSmiles: O=C1N2CN3C(=O)N4[C@@]5([C@@]3(C)N3CN6C2C2N1CN1C(=O)N7[C@]8([C@]1(C)N(CN2C6=O)C(=O)N8CN1C2N(C7)C(=O)N6C2N(C1=O)CN1[C@@]2(N(C6)C(=O)N6CN7C(=O)N(C4)C4N(CN5C3=O)C(=O)N(C74)CN([C@]26C)C1=O)C)C)C
  • IsoSmiles: O=C1N8C3C(N6C(N3CN4[C@@]7(C)[C@@](N%18C(N7C8)=O)(C)N%16C4=O)=O)N1CN2[C@@]5(C)[C@@](N(CN(C(N9C%10)C(N%11CN([C@](N%19C(N%13CN(C(N%17C%18)=O)C%14C%17N%15C%16)=O)(C)[C@]%13(C)N%12CN%14C%15=O)C%12=O)N(C%19)C9=O)C%11=O)C(N5C6)=O)(C)N%10C2=O