4HE

(4-chlorophenyl)[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

Created: 2016-03-14
Last modified:  2016-09-21

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Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count1
Bond Count94
Aromatic Bond Count11
2D diagram of 4HE
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Chemical Component Summary

Name(4-chlorophenyl)[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
Systematic Name (OpenEye OEToolkits)n/a
FormulaC40 H36 Cl Fe N4 O4
Molecular Weight728.036
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CCC1=C(C=7N2C1=CC5=N4[Fe]26(n3c(c([C@H]=C)c(C)c3C=C4C(C)=C5CCC(O)=O)C=C8N6=C(C=7)C(=C8C)\C=C)c9ccc(cc9)Cl)C
SMILESCACTVS3.385CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe]([N]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C)c7ccc(Cl)cc7
SMILESOpenEye OEToolkits2.0.5Cc1c2n3c(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)c9ccc(cc9)Cl)C=C)C
Canonical SMILESCACTVS3.385 CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe]([N@@]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C)c7ccc(Cl)cc7
Canonical SMILESOpenEye OEToolkits2.0.5 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)c9ccc(cc9)Cl)C=C)C
InChIInChI1.03 InChI=1S/C34H34N4O4.C6H4Cl.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;7-6-4-2-1-3-5-6;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);2-5H;/q;;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
InChIKeyInChI1.03 FEKAGXWHIKBYKT-HXFTUNQESA-L