(E)-2-(3,5-bis(trifluoromethyl)phenyl)-3-(5,5,10,10,15,15,20,20-octamethyl-5H,10H,15H,20H,22H,24H-porphyrin-2-yl)acrylonitrile | SBID = 2412 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 6
PubChem TPSA/Å2:
Ertl TPSA/Å2: 86.95
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 9.46
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: C39H39F6N5
M / g/mol: 691.7508792
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: (E)-2-(3,5-bis(trifluoromethyl)phenyl)-3-(5,5,10,10,15,15,20,20-octamethyl-5H,10H,15H,20H,22H,24H-porphyrin-2-yl)acrylonitrile
  • Preferred Abbreviation: Pyrrole trifluoro acrylonitrile
  • IUPAC Name:
  • CAS:
  • CID: -1013
  • InChiKey: XLUIDCXASVGKFH-UHFFFAOYSA-N
  • InChi: InChI=1S/C39H39F6N5/c1-34(2)26-9-10-27(47-26)35(3,4)29-13-14-31(49-29)37(7,8)33-22(18-32(50-33)36(5,6)30-12-11-28(34)48-30)15-23(20-46)21-16-24(38(40,41)42)19-25(17-21)39(43,44)45/h9-19,47-50H,1-8H3
  • 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)/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
  • IsoSmiles: CC(C1=CC=C(C2(C)C)N1)(C)C3=CC=C(C(C)(C)C4=CC=C(C(C)(C)C5=C(/C=C(C#N)\C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)C=C2N5)N4)N3