nickel(2+); 3-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,3-dihydrothiophene 1,1-dioxide

Systemtic Name: nickel(2+); 3-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,3-dihydrothiophene 1,1-dioxide Openeye Name: nickelous 3-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,3-dihydrothiophene 1,1-dioxide CAS Name: nickel(2+); 3-(5,10,15,20-tetraphenyl-2-porphyrin-22,24-diidyl)-2,3-dihydrothiophene 1,1-dioxide IUPAC Name: nickel(2+); 3-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,3-dihydrothiophene 1,1-dioxide Traditional Name: nickelous 3-(5,10,15,20-tetraphenylporphine-22,24-diid-2-yl)-2,3-dihydrothiophene 1,1-dioxide Formula: C48H32N4NiO2S MolecularWeight: 787.55168

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C(C=CS1(=O)=O)C2=CC3=NC2=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC(=C3C7=CC=CC=C7)[N-]6)C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=CC=C1.[Ni+2]

Isomeric SMILES

C1C(C=CS1(=O)=O)C2=CC3=NC2=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC(=C3C7=CC=CC=C7)[N-]6)C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=CC=C1.[Ni+2]

InChI

InChI=1S/C48H32N4O2S.Ni/c53-55(54)28-27-35(30-55)36-29-43-46(33-17-9-3-10-18-33)41-24-23-39(50-41)44(31-13-5-1-6-14-31)37-21-22-38(49-37)45(32-15-7-2-8-16-32)40-25-26-42(51-40)47(48(36)52-43)34-19-11-4-12-20-34;/h1-29,35H,30H2;/q-2;+2