Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6] | SBID = 730 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 17
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: 16.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C46H40N24O12
M / g/mol: 1120.98
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, typical host
  • Name: Napthalene-monofunctionalized cucurbit[6]uril, Cucurbituril[6]
  • Preferred Abbreviation: Napthalene-monofunctionalized CB6
  • IUPAC Name:
  • CAS:
  • CID: -209
  • InChiKey: COORJORQQHFXQE-LULYFYFQSA-N
  • InChi: InChI=1S/C46H40N24O12/c71-35-47-7-48-24-26-52(36(48)72)10-56-28-30-60(40(56)76)14-64-32-34-68(44(64)80)21-19-5-17-3-1-2-4-18(17)6-20(19)22-69-33-31-63(43(79)67(21)33)13-59-29-27-55(39(59)75)9-51(35)25-23(47)49(37(73)53(25)11-57(27)41(77)61(29)15-65(31)45(69)81)8-50(24)38(74)54(26)12-58(28)42(78)62(30)16-66(32)46(82)70(22)34/h1-6,21-34H,7-16H2/t21-,22?,23-,24?,25+,26?,27-,28?,29+,30?,31-,32?,33+,34?/m1/s1
  • CanoSmiles: O=C1N2CN(C(N3CN4C5[C@H]6N7C4=O)=O)C(C3N8C[N@]5C([N@@]6C[N@@]9C([N@@]([C@H]([N@](C[N@@]%10[C@H]%11C%12%13)C%14=O)[C@@H]9[N@]%14C7)C[N@@]%11C([N@]%13C%15N%16C(N%17CN%18C%19=O)=O)=O)=O)=O)N(C8=O)CN%19C2C%18N1CN%20C%17C%16N([C@H](C%21=C%15C=C(C=CC=C%22)C%22=C%21)N%12C%10=O)C%20=O
  • IsoSmiles: O=C1N2CN(C(N3CN4C5[C@H]6N7C4=O)=O)C(C3N8C[N@]5C([N@@]6C[N@@]9C([N@@]([C@H]([N@](C[N@@]%10[C@H]%11C%12%13)C%14=O)[C@@H]9[N@]%14C7)C[N@@]%11C([N@]%13C%15N%16C(N%17CN%18C%19=O)=O)=O)=O)=O)N(C8=O)CN%19C2C%18N1CN%20C%17C%16N([C@H](C%21=C%15C=C(C=CC=C%22)C%22=C%21)N%12C%10=O)C%20=O