Structural Complex
Chemical ID: WYP
IUPAC Name: 5-Ethynyl-10,20-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: C34 H20 Fe N4
Molecular weight: 540.394
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 0
Rotatable Bonds: 2
Heavy Atoms: 39
Systematic name
Program Version Descriptor
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
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