Structural Complex
Chemical ID: 83L
IUPAC Name: 10,20-Diphenyl-5,15-diaza-porphyrin containing FE
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=Cc2nc3ccc4c(-c5ccccc5)c5[n]6->[Fe@SP1]7(<-[n]2c1c(-c1ccccc1)c1ccc(nc6C=C5)[n-]->71)<-[n-]34
InChI: InChI=1S/C30H18N6.Fe/c1-3-7-19(8-4-1)29-21-11-15-25(31-21)35-27-17-13-23(33-27)30(20-9-5-2-6-10-20)24-14-18-28(34-24)36-26-16-12-22(29)32-26;/h1-18H;/q-4;+2
InChI Key: KDEDYJNSMCRETC-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C30 H18 Fe N6
Molecular weight: 518.349
Hydrogen Bond Acceptor: 4
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/C30H18N6.Fe/c1-3-7-19(8-4-1)29-21-11-15-25(31-21)35-27-17-13-23(33-27)30(20-9-5-2-6-10-20)24-14-18-28(34-24)36-26-16-12-22(29)32-26;/h1-18H;/q-2;+2
InChIKey InChI 1.03 FHPBTODBIDSABC-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 [Fe]1[N@@]2C3=NC4=NC(=C(c5ccccc5)c6ccc(N=C7C=CC(=N7)C(=C2C=C3)c8ccccc8)n16)C=C4
SMILES CACTVS 3.385 [Fe]1[N]2C3=NC4=NC(=C(c5ccccc5)c6ccc(N=C7C=CC(=N7)C(=C2C=C3)c8ccccc8)n16)C=C4
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7N=C8[N]5=C(C=C8)C(=C9N6C(=N4)C=C9)c1ccccc1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7N=C8[N]5=C(C=C8)C(=C9N6C(=N4)C=C9)c1ccccc1
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