Structural Complex
Chemical ID: ISW
IUPAC Name: {3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=CC2=[N]3->[Fe]45<-[N]6=C(C=CC6Cc6ccc([n-]->46)C=C13)C=c1ccc([n-]->51)=C2
InChI: InChI=1S/C20H14N4.Fe/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;/h1-11,18H,12H2;/q-2;/b13-9-,14-10-,17-11-;/t18-;/m1./s1
InChI Key: AMSVKFPQUXLAHH-QECVYDETSA-N
Physiochemical Descriptor:
Formula: C34 H34 Fe N4 O4
Molecular weight: 618.503
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 {3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(O)CCC3=C(C4=Cc1n6c(c(c1\C=C)C)CC2N5=C(C(=C2\C=C)C)C=C7C(=C(C8=CC3=N4[Fe]56N78)CCC(=O)O)C)C
SMILES_CANONICAL CACTVS 3.370 CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)[C@@H]6Cc8n5c(C=C13)c(C=C)c8C)C
SMILES CACTVS 3.370 CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)[CH]6Cc8n5c(C=C13)c(C=C)c8C)C
SMILES_CANONICAL OpenEye OEToolkits 1.7.2 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe@@]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7C2)C=C)C)CCC(=O)O)C
SMILES OpenEye OEToolkits 1.7.2 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7C2)C=C)C)CCC(=O)O)C
InChI InChI 1.03 InChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13,15-16,29H,1-2,9-12,14H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t29-;/m0./s1
InChIKey InChI 1.03 QSWMAEGFLATCMU-JMAPEOGHSA-L
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