Structural Complex
Chemical ID: HE5
IUPAC Name: ZINC(II)-DEUTEROPORPHYRIN DIMETHYLESTER
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=Cc2cc3ccc4cc5[n]6->[Zn@SP1+2]7(<-[n]2c1cc1ccc(cc6C=C5)[n-]->71)<-[n-]34
InChI: InChI=1S/C20H12N4.Zn/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12H;/q-4;+4/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChI Key: VCOXXWBNYBCQNE-QDJBTJTOSA-N
Physiochemical Descriptor:
Formula: C32 H32 N4 O4 Zn
Molecular weight: 602.030
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 0
Rotatable Bonds: 12
Heavy Atoms: 41
Systematic name
Program Version Descriptor
ACDLabs 14.52 [(21R,23R)-3,7-bis(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethylporphine-21,23-diido-kappa~4~N~21~,N~22~,N~23~,N~24~]zinc
OpenEye OEToolkits 3.1.0.0 methyl 3-[20-(3-methoxy-3-oxidanylidene-propyl)-5,10,15,19-tetramethyl-2$l^{4},22,23$l^{4},25-tetraza-1$l^{4}-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaen-4-yl]propanoate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(OC)CCC1=C(C)C2=Cc3cc(C)c4C=C5C=C(C)C=6C=C7C(C)=C(CCC(=O)OC)C8=CC1=N2[Zn](N=65)(N78)n34
InChI InChI 1.06 InChI=1S/C32H32N4O4.Zn/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22;/h11-16H,7-10H2,1-6H3;/q-2;+2/b21-13-,22-14-,25-13-,26-15-,27-14-,28-15-,29-16-,30-16-;
InChIKey InChI 1.06 KVKAOLWTKQTKDE-UQNLBECZSA-N
SMILES_CANONICAL CACTVS 3.385 COC(=O)CCC1=C(C)C2=Cc3cc(C)c4C=C5C=C(C)C(=N5)C=C6[N@@]([Zn]n34)C(=CC1=N2)C(=C6C)CCC(=O)OC
SMILES CACTVS 3.385 COC(=O)CCC1=C(C)C2=Cc3cc(C)c4C=C5C=C(C)C(=N5)C=C6[N]([Zn]n34)C(=CC1=N2)C(=C6C)CCC(=O)OC
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cc2n3c1C=C4C=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)OC)C)C(=C(C7=C2)C)CCC(=O)OC)C
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cc2n3c1C=C4C=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)OC)C)C(=C(C7=C2)C)CCC(=O)OC)C
Feedback Form
Name
Email
Institute
Feedback