WYP

Summary

Name:	5-Ethynyl-10,20-diphenylporphyrin containing FE
Formula:	C34 H20 Fe N4
Formal charge:	0
Formula weight:	540.394 Da
Component type:	NON-POLYMER
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C34H20N4.Fe/c1-2-26-27-17-19-31(37-27)33(22-9-5-3-6-10-22)29-15-13-24(35-29)21-25-14-16-30(36-25)34(23-11-7-4-8-12-23)32-20-18-28(26)38-32;/h1,3-21H;/q-2;+2/b24-21-,25-21-,27-26-,28-26-,33-29-,33-31-,34-30-,34-32-;
InChIKey	InChI	1.03	REUZHWAQZCOEAH-GGYHVSAHSA-N
SMILES_CANONICAL	CACTVS	3.385	C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=Cc6ccc(n6[Fe][N@]23)C(=C7C=CC1=N7)c8ccccc8)C=C5
SMILES	CACTVS	3.385	C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=Cc6ccc(n6[Fe][N]23)C(=C7C=CC1=N7)c8ccccc8)C=C5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C#CC1=C2C=CC3=C(C4=[N]5C(=Cc6ccc7n6[Fe]5(N23)[N]8=C1C=CC8=C7c9ccccc9)C=C4)c1ccccc1
SMILES	OpenEye OEToolkits	2.0.6	C#CC1=C2C=CC3=C(C4=[N]5C(=Cc6ccc7n6[Fe]5(N23)[N]8=C1C=CC8=C7c9ccccc9)C=C4)c1ccccc1