[3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]methyl thiocyanate

Systemtic Name: [3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]methyl thiocyanate Openeye Name: [3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]methyl thiocyanate CAS Name: thiocyanic acid [3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]methyl ester IUPAC Name: [3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]methyl thiocyanate Traditional Name: thiocyanic acid [3-(10,15,20-triphenyl-21,22-dihydroporphin-5-yl)benzyl] ester Formula: C46H31N5S MolecularWeight: 685.83684

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC(=CC=C9)CSC#N)N3

Isomeric SMILES

C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC(=CC=C9)CSC#N)N3

InChI

InChI=1S/C46H31N5S/c47-29-52-28-30-11-10-18-34(27-30)46-41-25-23-39(50-41)44(32-14-6-2-7-15-32)37-21-19-35(48-37)43(31-12-4-1-5-13-31)36-20-22-38(49-36)45(33-16-8-3-9-17-33)40-24-26-42(46)51-40/h1-27,50-51H,28H2