Structural Complex
Chemical ID: 9D7
IUPAC Name: [4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)benzoato(2-)]zinc
Formal Charge: -1
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=Cc2c(-c3ccccc3)c3ccc4cc5[n]6->[Zn+2]7(<-[n]2c1cc1ccc(c(-c2ccccc2)c6C=C5)[n-]->71)<-[n-]43
InChI: InChI=1S/C32H20N4.Zn/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;+4/b23-19-,24-20-,25-19-,26-20-,31-27-,31-28-,32-29-,32-30-;
InChI Key: XPFQYNKKFSOZSB-RIEOGESVSA-N
Physiochemical Descriptor:
Formula: C33 H20 N4 O2 Zn
Molecular weight: 569.946
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 [4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)benzoato(2-)]zinc
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 C1=CC=3N2=C1C(=C7N6[Zn]25n4c(ccc4C=3)C(=C8N5=C(C=C6C=C7)C=C8)c9ccc(cc9)C(O)=O)c%10ccccc%10
InChI InChI 1.03 InChI=1S/C33H21N4O2.Zn/c38-33(39)22-8-6-21(7-9-22)32-29-16-12-25(36-29)18-23-10-14-27(34-23)31(20-4-2-1-3-5-20)28-15-11-24(35-28)19-26-13-17-30(32)37-26;/h1-19H,(H2-,34,35,36,37,38,39);/q-1;+2/p-1/b23-18-,24-19-,25-18-,26-19-,31-27-,31-28-,32-29-,32-30-;
InChIKey InChI 1.03 BQOXGOKXDBIPTM-LTTHWXANSA-M
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1ccc(cc1)C2=C3C=CC(=N3)C=C4C=CC5=C(c6ccccc6)C7=NC(=Cc8ccc2n8[Zn][N@]45)C=C7
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C2=C3C=CC(=N3)C=C4C=CC5=C(c6ccccc6)C7=NC(=Cc8ccc2n8[Zn][N]45)C=C7
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=C3C=CC4=CC5=[N]6C(=C(c7ccc8n7[Zn]6(N43)[N]9=C2C=CC9=C8)c1ccc(cc1)C(=O)O)C=C5
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=C3C=CC4=CC5=[N]6C(=C(c7ccc8n7[Zn]6(N43)[N]9=C2C=CC9=C8)c1ccc(cc1)C(=O)O)C=C5
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