6CQ

[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-)](3-methylphenyl)iron

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

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Chemical Details

Formal Charge0
Atom Count89
Chiral Atom Count1
Bond Count97
Aromatic Bond Count11
2D diagram of 6CQ
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Chemical Component Summary

Name[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-)](3-methylphenyl)iron
Systematic Name (OpenEye OEToolkits)n/a
FormulaC41 H39 Fe N4 O4
Molecular Weight707.618
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c9([Fe]426N1=C7C(CCC(=O)O)=C(C1=Cc3n2c(c(c3\C=C)C)C=C5N4=C(C(=C5[C@H]=C)C)C=C8N6C(=C7)C(=C8C)CCC(O)=O)C)cc(C)ccc9
SMILESCACTVS3.385Cc1cccc(c1)[Fe]2[N]3C4=CC5=NC(=Cc6n2c(C=C7N=C(C=C3C(=C4C)CCC(O)=O)C(=C7C)CCC(O)=O)c(C=C)c6C)C(=C5C)C=C
SMILESOpenEye OEToolkits2.0.4Cc1cccc(c1)[Fe]234n5c6c(c(c5C=C7[N]2=C(C=C8N3C(=CC9=[N]4C(=C6)C(=C9C)C=C)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C=C)C
Canonical SMILESCACTVS3.385 Cc1cccc(c1)[Fe]2[N@]3C4=CC5=NC(=Cc6n2c(C=C7N=C(C=C3C(=C4C)CCC(O)=O)C(=C7C)CCC(O)=O)c(C=C)c6C)C(=C5C)C=C
Canonical SMILESOpenEye OEToolkits2.0.4 Cc1cccc(c1)[Fe]234n5c6c(c(c5C=C7[N]2=C(C=C8N3C(=CC9=[N]4C(=C6)C(=C9C)C=C)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C=C)C
InChIInChI1.03 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);2-3,5-6H,1H3;/q;;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
InChIKeyInChI1.03 AESCELVCCZWTTN-HXFTUNQESA-L