Structural Complex
Chemical ID: WUP
IUPAC Name: 5,15-Diphenylporphyrin containing FE
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=Cc2cc3ccc4c(-c5ccccc5)c5[n]6->[Fe@SP1]7(<-[n]2c1c(-c1ccccc1)c1ccc(cc6C=C5)[n-]->71)<-[n-]34
InChI: InChI=1S/C32H20N4.Fe/c1-3-7-21(8-4-1)31-27-15-11-23(33-27)19-25-13-17-29(35-25)32(22-9-5-2-6-10-22)30-18-14-26(36-30)20-24-12-16-28(31)34-24;/h1-20H;/q-4;+2/b23-19-,24-20-,25-19-,26-20-,31-27-,31-28-,32-29-,32-30-;
InChI Key: QWFQWYXPNZBFNJ-RIEOGESVSA-N
Physiochemical Descriptor:
Formula: C32 H20 Fe N4
Molecular weight: 516.373
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 0
Rotatable Bonds: 2
Heavy Atoms: 37
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C32H20N4.Fe/c1-3-7-21(8-4-1)31-27-15-11-23(33-27)19-25-13-17-29(35-25)32(22-9-5-2-6-10-22)30-18-14-26(36-30)20-24-12-16-28(31)34-24;/h1-20H;/q-2;+2/b23-19-,24-20-,25-19-,26-20-,31-27-,31-28-,32-29-,32-30-;
InChIKey InChI 1.03 XDBKRUAANNGFRW-RIEOGESVSA-N
SMILES_CANONICAL CACTVS 3.385 [Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N@@]15)c8ccccc8
SMILES CACTVS 3.385 [Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N]15)c8ccccc8
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C=C8[N]5=C(C=C8)C(=C9N6C(=C4)C=C9)c1ccccc1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C=C8[N]5=C(C=C8)C(=C9N6C(=C4)C=C9)c1ccccc1
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