Structural Complex
Chemical ID: 7OH
IUPAC Name: Fe-Tetra(4-pyridyl)porphyrin
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=Cc2c(-c3ccncc3)c3ccc4c(-c5ccncc5)c5[n]6->[Fe@SP1]7(<-[n]2c1c(-c1ccncc1)c1ccc(c(-c2ccncc2)c6C=C5)[n-]->71)<-[n-]34
InChI: InChI=1S/C40H24N8.Fe/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;/h1-24H;/q-4;+2/b37-29-,37-31-,38-30-,38-32-,39-33-,39-35-,40-34-,40-36-;
InChI Key: YCQZBWNAKYGANL-GFPSKMGBSA-N
Physiochemical Descriptor:
Formula: C40 H24 Fe N8
Molecular weight: 672.517
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 0
Rotatable Bonds: 4
Heavy Atoms: 49
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C40H24N8.Fe/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;/h1-24H;/q-2;+2/b37-29-,37-31-,38-30-,38-32-,39-33-,39-35-,40-34-,40-36-;
InChIKey InChI 1.03 DUVWLFDRXHMGJM-GFPSKMGBSA-N
SMILES_CANONICAL CACTVS 3.385 [Fe]1N2C3=C(c4ccncc4)C5=NC(=C(c6ccncc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccncc9)c%10ccncc%10)C=C5
SMILES CACTVS 3.385 [Fe]1N2C3=C(c4ccncc4)C5=NC(=C(c6ccncc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccncc9)c%10ccncc%10)C=C5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc2n3c1C(=C4C=CC5=[N]4[Fe]36N7C(=C5c8ccncc8)C=CC7=C(C9=[N]6C(=C2c1ccncc1)C=C9)c1ccncc1)c1ccncc1
SMILES OpenEye OEToolkits 2.0.7 c1cc2n3c1C(=C4C=CC5=[N]4[Fe]36N7C(=C5c8ccncc8)C=CC7=C(C9=[N]6C(=C2c1ccncc1)C=C9)c1ccncc1)c1ccncc1
Feedback Form
Name
Email
Institute
Feedback