Structural Complex
Chemical ID: 1FH
IUPAC Name: 12-PHENYLHEME
Formal Charge: 2
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=C/C2=C/c3ccc4[n]3[Fe@SP2+2]35<-[N]2=C1/C=c1/cc/c([n]13)=C(\c1ccccc1)C1=[N]->5/C(=C\4)CC1
InChI: InChI=1S/C26H18N4.Fe/c1-2-4-17(5-3-1)26-24-12-10-22(29-24)15-20-8-6-18(27-20)14-19-7-9-21(28-19)16-23-11-13-25(26)30-23;/h1-10,12,14-16H,11,13H2;/q-2;+4/b18-14-,19-14?,20-15?,21-16?,22-15-,23-16-,26-24-,26-25?;
InChI Key: DLMUOGGGFPOWTG-LFEBHKSSSA-N
Physiochemical Descriptor:
Formula: C40 H38 Fe N4 O4
Molecular weight: 694.599
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 13
Heavy Atoms: 49
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+4/p-2
InChIKey InChI 1.06 QYZKGXFDXHPSJI-UHFFFAOYSA-L
SMILES_CANONICAL CACTVS 3.385 C[C@@H]1[C@H](C=C)C2=Cc3n4[Fe++][N@@]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C(=C(C=C)C5=C(c7ccccc7)C1=N2)C
SMILES CACTVS 3.385 C[CH]1[CH](C=C)C2=Cc3n4[Fe++][N]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C(=C(C=C)C5=C(c7ccccc7)C1=N2)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe+2]36[N]7=C(C(C(C7=C2)C=C)C)C(=C8N6C(=C5)C(=C8C=C)C)c9ccccc9)C)CCC(=O)O
SMILES OpenEye OEToolkits 2.0.7 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe+2]36[N]7=C(C(C(C7=C2)C=C)C)C(=C8N6C(=C5)C(=C8C=C)C)c9ccccc9)C)CCC(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 139031114
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