1-[(E)-[(4R)-4-methyl-5-[10,15,20-tris[(2R)-2,6-dimethylhept-5-enyl]porphyrin-21,22-diid-5-yl]pentylidene]amino]thiourea; nickel(2+)

Systemtic Name: 1-[(E)-[(4R)-4-methyl-5-[10,15,20-tris[(2R)-2,6-dimethylhept-5-enyl]porphyrin-21,22-diid-5-yl]pentylidene]amino]thiourea; nickel(2+) Openeye Name: nickelous [(E)-[(4R)-4-methyl-5-[10,15,20-tris[(2R)-2,6-dimethylhept-5-enyl]porphyrin-21,22-diid-5-yl]pentylidene]amino]thiourea CAS Name: [(E)-[(4R)-4-methyl-5-[10,15,20-tris[(2R)-2,6-dimethylhept-5-enyl]-5-porphyrin-21,22-diidyl]pentylidene]amino]thiourea; nickel(2+) IUPAC Name: [(E)-[(4R)-4-methyl-5-[10,15,20-tris[(2R)-2,6-dimethylhept-5-enyl]porphyrin-21,22-diid-5-yl]pentylidene]amino]thiourea; nickel(2+) Traditional Name: nickelous [(E)-[(4R)-4-methyl-5-[10,15,20-tris[(2R)-2,6-dimethylhept-5-enyl]porphine-21,22-diid-5-yl]pentylidene]amino]thiourea Formula: C54H73N7NiS MolecularWeight: 910.96272

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC=C(C)C)CC1=C2C=CC(=C(C3=CC=C([N-]3)C(=C4C=CC(=N4)C(=C5C=CC1=N5)CC(C)CCC=C(C)C)CC(C)CCC=C(C)C)CC(C)CCC=NNC(=S)N)[N-]2.[Ni+2]

Isomeric SMILES

C[C@H](CCC=C(C)C)CC1=C2C=CC(=C(C3=CC=C([N-]3)C(=C4C=CC(=N4)C(=C5C=CC1=N5)C[C@H](C)CCC=C(C)C)C[C@H](C)CCC=C(C)C)C[C@H](C)CC/C=N/NC(=S)N)[N-]2.[Ni+2]

InChI

InChI=1S/C54H74N7S.Ni/c1-35(2)15-11-18-38(7)31-42-46-22-24-48(57-46)43(32-39(8)19-12-16-36(3)4)50-26-28-52(59-50)45(34-41(10)21-14-30-56-61-54(55)62)53-29-27-51(60-53)44(49-25-23-47(42)58-49)33-40(9)20-13-17-37(5)6;/h15-17,22-30,38-41H,11-14,18-21,31-34H2,1-10H3,(H4-,55,57,58,59,60,61,62);/q-1;+2/p-1/b46-42?,47-42?,48-43?,49-44?,50-43?,51-44?,52-45?,53-45?,56-30+;/t38-,39-,40-,41-;/m1./s1