(E)-4-(1-cyano-2-(5,5,10,10,15,15,20,20-octamethyl-5H,10H,15H,20H,22H,24H-porphyrin-2-yl)vinyl)benzonitrile | SBID = 2408 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 5
PubChem TPSA/Å2:
Ertl TPSA/Å2: 110.74
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 7.41
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: C38H40N6
M / g/mol: 580.7644
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host
  • Name: (E)-4-(1-cyano-2-(5,5,10,10,15,15,20,20-octamethyl-5H,10H,15H,20H,22H,24H-porphyrin-2-yl)vinyl)benzonitrile
  • Preferred Abbreviation: Pyrrole benzonitrile
  • IUPAC Name:
  • CAS:
  • CID: -1009
  • InChiKey: WNJFSVIWAWEGQV-UHFFFAOYSA-N
  • InChi: InChI=1S/C38H40N6/c1-35(2)27-13-14-28(41-27)36(3,4)30-17-18-32(43-30)38(7,8)34-25(19-26(22-40)24-11-9-23(21-39)10-12-24)20-33(44-34)37(5,6)31-16-15-29(35)42-31/h9-20,41-44H,1-8H3
  • CanoSmiles: N#Cc1ccc(cc1)/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)/C#N
  • 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(C#N)C=C6)C=C2N5)N4)N3