methyl 3-[10-[(Z)-2-cyano-3,3-diphenyl-prop-1-enyl]-7,12-diethyl-18-(3-methoxy-3-oxidanylidene-propyl)-3,8,13,17-tetramethyl-porphyrin-22,23-diid-2-yl]propanoate; nickel(2+)

Systemtic Name: methyl 3-[10-[(Z)-2-cyano-3,3-diphenyl-prop-1-enyl]-7,12-diethyl-18-(3-methoxy-3-oxidanylidene-propyl)-3,8,13,17-tetramethyl-porphyrin-22,23-diid-2-yl]propanoate; nickel(2+) Openeye Name: nickelous methyl 3-[10-[(Z)-2-cyano-3,3-diphenyl-prop-1-enyl]-7,12-diethyl-18-(3-methoxy-3-oxo-propyl)-3,8,13,17-tetramethyl-porphyrin-22,23-diid-2-yl]propanoate CAS Name: 3-[10-[(Z)-2-cyano-3,3-diphenylprop-1-enyl]-7,12-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-2-porphyrin-22,23-diidyl]propanoic acid methyl ester; nickel(2+) IUPAC Name: methyl 3-[10-[(Z)-2-cyano-3,3-diphenylprop-1-enyl]-7,12-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-22,23-diid-2-yl]propanoate; nickel(2+) Traditional Name: nickelous 3-[10-[(Z)-2-cyano-3,3-diphenyl-prop-1-enyl]-7,12-diethyl-18-(3-keto-3-methoxy-propyl)-3,8,13,17-tetramethyl-porphine-22,23-diid-2-yl]propionic acid methyl ester Formula: C52H51N5NiO4 MolecularWeight: 868.68584

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C([N-]5)C(=C1[N-]2)C=C(C#N)C(C6=CC=CC=C6)C7=CC=CC=C7)C)CC)C(=C4CCC(=O)OC)C)C(=C3C)CCC(=O)OC)C.[Ni+2]

Isomeric SMILES

CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C([N-]5)C(=C1[N-]2)/C=C(\C#N)/C(C6=CC=CC=C6)C7=CC=CC=C7)C)CC)C(=C4CCC(=O)OC)C)C(=C3C)CCC(=O)OC)C.[Ni+2]

InChI

InChI=1S/C52H51N5O4.Ni/c1-9-37-33(6)51-41(25-36(29-53)50(34-17-13-11-14-18-34)35-19-15-12-16-20-35)52-38(10-2)30(3)44(56-52)26-42-31(4)39(21-23-48(58)60-7)46(54-42)28-47-40(22-24-49(59)61-8)32(5)43(55-47)27-45(37)57-51;/h11-20,25-28,50H,9-10,21-24H2,1-8H3;/q-2;+2/b36-25+,42-26?,43-27?,44-26?,45-27?,46-28?,47-28?,51-41?,52-41?;