iron(3+); 2-[[4-(2-phenylethynyl)phenyl]-pyrrol-1-id-2-yl-methylidene]pyrrole

Systemtic Name: iron(3+); 2-[[4-(2-phenylethynyl)phenyl]-pyrrol-1-id-2-yl-methylidene]pyrrole Openeye Name: ferric 2-[[4-(2-phenylethynyl)phenyl]-pyrrol-1-id-2-yl-methylene]pyrrole CAS Name: iron(3+); 2-[[4-(2-phenylethynyl)phenyl]-(2-pyrrol-1-idyl)methylidene]pyrrole IUPAC Name: iron(3+); 2-[[4-(2-phenylethynyl)phenyl]-pyrrol-1-id-2-ylmethylidene]pyrrole Traditional Name: ferric 2-[[4-(2-phenylethynyl)phenyl]-pyrrol-1-id-2-yl-methylene]pyrrole Formula: C69H45FeN6 MolecularWeight: 1013.9808

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=C3C=CC=N3)C4=CC=C[N-]4.C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=C3C=CC=N3)C4=CC=C[N-]4.C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=C3C=CC=N3)C4=CC=C[N-]4.[Fe+3]

Isomeric SMILES

C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=C3C=CC=N3)C4=CC=C[N-]4.C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=C3C=CC=N3)C4=CC=C[N-]4.C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=C3C=CC=N3)C4=CC=C[N-]4.[Fe+3]

InChI

InChI=1S/3C23H15N2.Fe/c3*1-2-6-18(7-3-1)10-11-19-12-14-20(15-13-19)23(21-8-4-16-24-21)22-9-5-17-25-22;/h3*1-9,12-17H;/q3*-1;+3