Tetrakis(pyridin-4-ylsulfanyl)-phthalocyaninato zinc(II) | SBID = 1591 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 13
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 4.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 6.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C56H40N12S4Zn++++
M / g/mol: 1074.64
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, cation, typical guest, dye, charged
  • Name: Tetrakis(pyridin-4-ylsulfanyl)-phthalocyaninato zinc(II)
  • Preferred Abbreviation: Tetrakis(pyridin-4-ylsulfanyl)-phthalocyaninato zinc(II)
  • IUPAC Name:
  • CAS:
  • CID: -634
  • InChiKey: YWCMYCFUXKPRSB-UHFFFAOYSA-N
  • InChi: InChI=1S/C56H40N12S4.Zn/c1-65-21-13-33(14-22-65)69-37-5-9-41-45(29-37)53-57-49(41)62-54-47-31-39(71-35-17-25-67(3)26-18-35)7-11-43(47)51(59-54)64-56-48-32-40(72-36-19-27-68(4)28-20-36)8-12-44(48)52(60-56)63-55-46-30-38(6-10-42(46)50(58-55)61-53)70-34-15-23-66(2)24-16-34;/h5-32H,1-4H3;/q2*+2
  • CanoSmiles: C[N+](C=C1)=CC=C1SC2=CC(C(C=C2)=C3N=C(C4=C5C=CC(SC6=CC=[N+](C)C=C6)=C4)[N+]7=C5N=C8C(C=C(SC9=CC=[N+](C)C=C9)C=C%10)=C%10C%11=NC%12=[N+]%13[Zn-2](N3%14)7N8%11)=C%14N=C%13C%15=C%12C=C(SC%16=CC=[N+](C)C=C%16)C=C%15
  • IsoSmiles: C[N+](C=C1)=CC=C1SC2=CC(C(C=C2)=C3N=C(C4=C5C=CC(SC6=CC=[N+](C)C=C6)=C4)[N+]7=C5N=C8C(C=C(SC9=CC=[N+](C)C=C9)C=C%10)=C%10C%11=NC%12=[N+]%13[Zn-2](N3%14)7N8%11)=C%14N=C%13C%15=C%12C=C(SC%16=CC=[N+](C)C=C%16)C=C%15