Hexabenzylsubstituted-CB6 | SBID = 887 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
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: C60H72N24O12
M / g/mol: 1321.36728
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host, macrocycle
  • Name: Hexabenzylsubstituted-CB6
  • Preferred Abbreviation: Hexabenzyl-CB6
  • IUPAC Name:
  • CAS:
  • CID: -280
  • InChiKey: SFVKSBRPINOTTI-UHFFFAOYSA-N
  • InChi: InChI=1S/C60H72N24O12/c85-37-61-25-65-39(87)69-29-73-43(91)77-33-81-47(95)83-35-79-45(93)75-31-71-41(89)67-27-63(37)50-14-2-1-13-49(50,61)62-26-66-40(88)70(52(69)16-4-3-15-51(52,65)66)30-74-44(92)78(56(77)20-8-7-19-55(56,73)74)34-82-48(96)84(60(83)24-12-11-23-59(60,81)82)36-80-46(94)76(57(75)21-9-10-22-58(57,79)80)32-72-42(90)68(28-64(50)38(62)86)53(67)17-5-6-18-54(53,71)72/h1-36H2
  • CanoSmiles: O=C1N2CN3C(=O)N4C56C3(CCCC5)N3CN5C72C2(N1CN1C(=O)N8C9%10C1(CCCC9)N(CN2C5=O)C(=O)N%10CN1C25N(C8)C(=O)N8C5(CCCC2)N(C1=O)CN1C25N(C8)C(=O)N8CN9C(=O)N(C4)C4%10N(CN6C3=O)C(=O)N(C9%10CCCC4)CN(C28CCCC5)C1=O)CCCC7
  • IsoSmiles: O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN1C%13%14CCCCC2%13N%15CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%14C%15=O)C%12%21CCCCC%11%20%21)C%10%22CCCCC9%19%22)C8%23CCCCC7%18%23)C6%24CCCCC5%17%24)C4%25CCCCC3%16%25