ISDA: 8EUN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WUF

IUPAC Name: benzyl[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=Cc2cc3ccc4cc5[n]6->[Fe@OH16]7(<-[CH2-]c8ccccc8)(<-[n]2c1cc1ccc(cc6C=C5)[n-]->71)<-[n-]34

InChI: InChI=1S/C20H12N4.C7H6.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;1-7-5-3-2-4-6-7;/h1-12H;1-6H;/q-4;-1;+2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;

InChI Key: LNVGKYMQCNJEMV-IAULSPAKSA-N

Physiochemical Descriptor:

Formula: C41 H39 Fe N4 O4

Molecular weight: 707.618

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 13

Heavy Atoms: 50

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	benzyl[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC1=C(C)C2=CC=3C(C=C)=C(C)C4=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(=O)O)C=8C=C1N2[Fe](Cc1ccccc1)(n65)(N4=3)N7=8
InChI	InChI	1.06	InChI=1S/C34H34N4O4.C7H7.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;1-7-5-3-2-4-6-7;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);2-6H,1H2;/q;;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
InChIKey	InChI	1.06	APVPSSILXIDIAB-HXFTUNQESA-L
SMILES_CANONICAL	CACTVS	3.385	CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe](Cc5ccccc5)[N@]6C(=CC7=NC(=Cc4c(C=C)c3C)C(=C7C=C)C)C(=C(CCC(O)=O)C6=C2)C
SMILES	CACTVS	3.385	CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe](Cc5ccccc5)[N]6C(=CC7=NC(=Cc4c(C=C)c3C)C(=C7C=C)C)C(=C(CCC(O)=O)C6=C2)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36([N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)Cc9ccccc9)C=C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36([N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)Cc9ccccc9)C=C)C

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