Structural Complex
Chemical ID: 2FH
IUPAC Name: 2-PHENYLHEME
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=Cc2cc3ccc4c(-c5ccccc5)c5[n]6->[Fe]7(<-[n]2c1cc1ccc(cc6C=C5)[n-]->71)<-[n-]34
InChI: InChI=1S/C26H16N4.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;/h1-16H;/q-4;+2/b18-14-,19-14-,20-15-,21-16-,22-15-,23-16-,26-24-,26-25-;
InChI Key: RICNWDQQDCWIGQ-GIOKFJDJSA-N
Physiochemical Descriptor:
Formula: C40 H36 Fe N4 O4
Molecular weight: 692.583
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 10.04 [3,3'-(7,12-diethenyl-3,8,13,17-tetramethyl-20-phenylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron(2+)
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 O=C(O)CCC=1C=8[N+]4=C(C=1C)C=C5C(=C(\C=C)C6=CC9=[N+]3C(=Cc2c(c(c(n2[Fe]34N56)C=8c7ccccc7)CCC(=O)O)C)C(\C=C)=C9C)C
SMILES_CANONICAL CACTVS 3.341 Cc1c(CCC(O)=O)c2n3c1C=C4C(=C(C)C5=[N+]4[Fe@@]36N7C(=CC8=[N+]6C(=C2c9ccccc9)C(=C8C)CCC(O)=O)C(=C(C=C)C7=C5)C)C=C
SMILES CACTVS 3.341 Cc1c(CCC(O)=O)c2n3c1C=C4C(=C(C)C5=[N+]4[Fe]36N7C(=CC8=[N+]6C(=C2c9ccccc9)C(=C8C)CCC(O)=O)C(=C(C=C)C7=C5)C)C=C
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)c(c8[n+]7c(c6)C(=C8CCC(=O)O)C)c9ccccc9)C)C=C)C(=C3C=C)C
SMILES OpenEye OEToolkits 1.5.0 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)c(c8[n+]7c(c6)C(=C8CCC(=O)O)C)c9ccccc9)C)C=C)C(=C3C=C)C
InChI InChI 1.03 InChI=1S/C40H38N4O4.Fe/c1-7-26-21(3)30-18-32-23(5)28(14-16-36(45)46)39(43-32)38(25-12-10-9-11-13-25)40-29(15-17-37(47)48)24(6)33(44-40)20-35-27(8-2)22(4)31(42-35)19-34(26)41-30;/h7-13,18-20H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+4/p-2/b30-18-,31-19-,32-18-,33-20-,34-19-,35-20-,39-38-,40-38-;
InChIKey InChI 1.03 RHCCVTLDOSIQDM-NULOGZTHSA-L
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