Structural Complex
Chemical ID: HNN
IUPAC Name: PORPHYCENE CONTAINING MN
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=Cc2c3ccc4ccc5[n]6->[Mn]7(<-[n]2c1ccc1ccc(c6C=C5)[n-]->71)<-[n-]43
InChI: InChI=1S/C20H12N4.Mn/c1-2-14-6-10-19(22-14)20-12-8-16(24-20)4-3-15-7-11-18(23-15)17-9-5-13(1)21-17;/h1-12H;/q-4;+2/b2-1-,4-3-,13-1-,14-2-,15-3-,16-4-,18-17-,20-19-;
InChI Key: LMKJFUHQPHNQTK-RUEYDMNLSA-N
Physiochemical Descriptor:
Formula: C34 H36 Mn N4 O4
Molecular weight: 619.612
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 {3,3'-[9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1~2,5~.1~8,11~.1~12,15~]tetracosa-1,3,5(24),6,8,10,12(22),13,15,17,19-undecaene-3,20-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}manganese(2+)
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(O)CCC=7C1=C3C(=C(C=2C=Cc6c(c(c5C8=[N+]4C(=CC=C(N1[Mn]4([N+]=23)n56)C=7C)C(=C8C)CC)C)CC)C)CCC(=O)O
InChI InChI 1.03 InChI=1S/C34H38N4O4.Mn/c1-7-21-19(5)31-32-20(6)22(8-2)28(38-32)14-12-26-18(4)24(10-16-30(41)42)34(36-26)33-23(9-15-29(39)40)17(3)25(35-33)11-13-27(21)37-31;/h11-14H,7-10,15-16H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b13-11-,14-12-,25-11-,26-12-,27-13-,28-14-,32-31-,34-33-;
InChIKey InChI 1.03 YIZMGGNKFAWJJG-BWTHIWHLSA-L
SMILES_CANONICAL CACTVS 3.385 CCc1c(C)c2n3c1C=CC4=[N@+]5C(=C6[N@]7C(=CC=C8C(=C(C)C2=[N@+]8[Mn@@]357)CC)C(=C6CCC(O)=O)C)C(=C4C)CCC(O)=O
SMILES CACTVS 3.385 CCc1c(C)c2n3c1C=CC4=[N+]5C(=C6[N]7C(=CC=C8C(=C(C)C2=[N+]8[Mn]357)CC)C(=C6CCC(O)=O)C)C(=C4C)CCC(O)=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[Mn@@]47n2c1ccc8[n+]7c6C(=C8C)CCC(=O)O)CCC(=O)O)C)C(=C3C)CC)C
SMILES OpenEye OEToolkits 1.7.6 CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[Mn]47n2c1ccc8[n+]7c6C(=C8C)CCC(=O)O)CCC(=O)O)C)C(=C3C)CC)C
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