(Z)-2-(4'-(dimethylamino)-[1,1'-biphenyl]-4-yl)-3-(5,5,10,10,15,15,20,20-octamethyl-5H,10H,15H,20H,22H,24H-porphyrin-2-yl)acrylonitrile | SBID = 2411 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 6
PubChem TPSA/Å2:
Ertl TPSA/Å2: 90.19
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 9.44
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: C45H50N6
M / g/mol: 674.9187
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host
  • Name: (Z)-2-(4'-(dimethylamino)-[1,1'-biphenyl]-4-yl)-3-(5,5,10,10,15,15,20,20-octamethyl-5H,10H,15H,20H,22H,24H-porphyrin-2-yl)acrylonitrile
  • Preferred Abbreviation: pyrrole acrylonitrile
  • IUPAC Name:
  • CAS:
  • CID: -1012
  • InChiKey: YQFNPAUKIRGRJJ-UHFFFAOYSA-N
  • InChi: InChI=1S/C45H50N6/c1-42(2)34-19-20-35(47-34)43(3,4)37-23-24-39(49-37)45(7,8)41-31(26-40(50-41)44(5,6)38-22-21-36(42)48-38)25-32(27-46)30-13-11-28(12-14-30)29-15-17-33(18-16-29)51(9)10/h11-26,47-50H,1-10H3
  • CanoSmiles: N#C/C(=C\c1cc2[nH]c1C(C)(C)c1ccc([nH]1)C(C)(C)c1ccc(C(c3[nH]c(C2(C)C)cc3)(C)C)[nH]1)/c1ccc(cc1)c1ccc(cc1)N(C)C
  • IsoSmiles: CN(C)C(C=C1)=CC=C1C2=CC=C(/C(C#N)=C/C3=C(C(C)(C)C4=CC=C(C(C)(C)C5=CC=C(C(C)(C)C6=CC=C(C7(C)C)N6)N5)N4)NC7=C3)C=C2