Structural Complex
Chemical ID: FDD
IUPAC Name: FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=Cc2cc3ccc4cc5[n]6->[Fe]7(<-[n]2c1cc1ccc(cc6C=C5)[n-]->71)<-[n-]34
InChI: InChI=1S/C20H12N4.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;/h1-12H;/q-4;+2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChI Key: PTGOBULFGLUNOC-QDJBTJTOSA-N
Physiochemical Descriptor:
Formula: C32 H32 Fe N4 O4
Molecular weight: 592.466
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 [3,3'-(3,7,8,12,13,17-hexamethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron(5+)
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(O)CCC5=C(c4cc3C(=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Fe+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)C)C)C)C
InChI InChI 1.03 InChI=1S/C32H34N4O4.Fe/c1-15-17(3)25-12-27-19(5)21(7-9-31(37)38)29(35-27)14-30-22(8-10-32(39)40)20(6)28(36-30)13-26-18(4)16(2)24(34-26)11-23(15)33-25;/h11-14H,7-10H2,1-6H3,(H4,33,34,35,36,37,38,39,40);/q;+7/p-2/b23-11-,24-11-,25-12-,26-13-,27-12-,28-13-,29-14-,30-14-;
InChIKey InChI 1.03 FALMRKXKKOZWNG-YDTHOXGASA-L
SMILES_CANONICAL CACTVS 3.370 Cc1c(C)c2C=C3C(=C(CCC(O)=O)C4=[N@+]3[Fe@@+3]56n2c1C=C7C(=C(C)C(=[N@@+]57)C=C8[N@@]6C(=C4)C(=C8C)CCC(O)=O)C)C
SMILES CACTVS 3.370 Cc1c(C)c2C=C3C(=C(CCC(O)=O)C4=[N+]3[Fe+3]56n2c1C=C7C(=C(C)C(=[N+]57)C=C8[N]6C(=C4)C(=C8C)CCC(O)=O)C)C
SMILES_CANONICAL OpenEye OEToolkits 1.7.2 Cc1c(c2cc3[n+]4c(cc5c(c(c6n5[Fe@@+3]47n2c1cc8[n+]7c(c6)C(=C8C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C
SMILES OpenEye OEToolkits 1.7.2 Cc1c(c2cc3[n+]4c(cc5c(c(c6n5[Fe+3]47n2c1cc8[n+]7c(c6)C(=C8C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C
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