21H,23H-Porphine-2,7,12,17-tetrapropanoic acid, 3,8,13,18-tetramethyl-, copper complex

Catalog Number	ACM91798662
CAS	91798-66-2
Synonyms	Copper;3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
Molecular Weight	716.2
Molecular Formula	C36H36CuN4O8
Canonical SMILES	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=C(C(=C([N-]5)C=C1[N-]2)CCC(=O)O)C)[N-]4)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O.[Cu]
InChI	InChI=1S/C36H36N4O8.Cu/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q-4;/b25-13-,26-14,27-15,28-16-,29-14-,30-13,31-16,32-15-;
InChI Key	DWQLNUUHVVJLME-JHTOZBCASA-N
Purity	98%
Complexity	1340
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Exact Mass	715.182911
Heavy Atom Count	49
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	4
Isomeric SMILES	CC\1=C(/C/2=C/C3=C(C(=C([N-]3)/C=C/4\[N-]/C(=C\C5=C(C(=C([N-]5)/C=C1\[N-]2)CCC(=O)O)C)/C(=C4C)CCC(=O)O)CCC(=O)O)C)CCC(=O)O.[Cu]
Monoisotopic Mass	715.182911
Rotatable Bond Count	12
Topological Polar Surface Area	153 Ų