bis(4-ethynylphenyl)calix[4]pyrrole | SBID = 1611 | 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: 4.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C42H40N4
M / g/mol: 600.7938
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host
  • Name: bis(4-ethynylphenyl)calix[4]pyrrole
  • Preferred Abbreviation: Cx4P-bis(Ph-CCH)
  • IUPAC Name:
  • CAS:
  • CID: -640
  • InChiKey: AQKFSMNFHDLPQW-UHFFFAOYSA-N
  • InChi: InChI=1S/C42H40N4/c1-9-27-11-15-29(16-12-27)41(7)35-23-19-31(43-35)39(3,4)33-21-25-37(45-33)42(8,30-17-13-28(10-2)14-18-30)38-26-22-34(46-38)40(5,6)32-20-24-36(41)44-32/h1-2,11-26,43-46H,3-8H3
  • CanoSmiles: C#Cc1ccc(cc1)[C@]1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)[C@](c2[nH]c(C(c3[nH]c1cc3)(C)C)cc2)(C)c1ccc(cc1)C#C
  • IsoSmiles: CC(C1=CC=C([C@](C2=CC=C(C#C)C=C2)(C)C3=CC=C(C(C)(C)C4=CC=C5N4)N3)N1)(C)C6=CC=C([C@]5(C)C7=CC=C(C#C)C=C7)N6