Structural Complex
Chemical ID: V79
IUPAC Name: copper;trisodium;18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylate
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=Cc2cc3ccc4cc5[n]6->[Cu@SP1]7(<-[n]2c1cc1ccc(cc6CC5)[n-]->71)<-[n-]34
InChI: InChI=1S/C20H14N4.Cu/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-6,9-12H,7-8H2;/q-4;+2/b13-9-,14-10-,19-11-,20-12-;
InChI Key: IYZFQYRAMHSYHP-CEDZTFFFSA-N
Physiochemical Descriptor:
Formula: C34 H34 Cu N4 O6
Molecular weight: 658.203
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 3
Rotatable Bonds: 13
Heavy Atoms: 45
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C34H36N4O6.Cu/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+4/p-2/t17-,21+;/m0./s1
InChIKey InChI 1.06 YJPOIBSDHKWDGX-CQVJSGDESA-L
SMILES_CANONICAL CACTVS 3.385 CCC1=C(C)C2=Cc3n4c(C=C5[C@@H](C)[C@@H](CCC(O)=O)C6=[N@+]5[Cu@@]47[N@]8C(=CC1=[N@@+]27)C(=C(C(O)=O)C8=C6CC(O)=O)C)c(C)c3C=C
SMILES CACTVS 3.385 CCC1=C(C)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(O)=O)C6=[N+]5[Cu]47[N]8C(=CC1=[N+]27)C(=C(C(O)=O)C8=C6CC(O)=O)C)c(C)c3C=C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCC1=C(c2cc3c(c(c4n3[Cu]56[n+]2c1cc7n5c(c(c8[n+]6c(c4)C(C8CCC(=O)O)C)CC(=O)O)c(c7C)C(=O)O)C)C=C)C
SMILES OpenEye OEToolkits 2.0.7 CCC1=C(c2cc3c(c(c4n3[Cu]56[n+]2c1cc7n5c(c(c8[n+]6c(c4)C(C8CCC(=O)O)C)CC(=O)O)c(c7C)C(=O)O)C)C=C)C
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