Structural Complex
Chemical ID: 7BU
IUPAC Name: [5,10,15,20-tetrakis(trifluoromethyl)porphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]zinc
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: C24 H8 F12 N4 Zn
Molecular weight: 645.737
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 0
Rotatable Bonds: 0
Heavy Atoms: 41
Systematic name
Program Version Descriptor
ACDLabs 12.01 [5,10,15,20-tetrakis(trifluoromethyl)porphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]zinc
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 N51C6=C(C8=N2C(=C(C(F)(F)F)c4ccc3C(C(F)(F)F)=C7N([Zn]12n34)=C(C(=C5C=C6)C(F)(F)F)C=C7)C=C8)C(F)(F)F
InChI InChI 1.03 InChI=1S/C24H8F12N4.Zn/c25-21(26,27)17-9-1-2-10(37-9)18(22(28,29)30)12-5-6-14(39-12)20(24(34,35)36)16-8-7-15(40-16)19(23(31,32)33)13-4-3-11(17)38-13;/h1-8H;/q-2;+2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+;
InChIKey InChI 1.03 HVSFTYLFHSNRAZ-HQJDZOCDSA-N
SMILES_CANONICAL CACTVS 3.385 FC(F)(F)C1=C2C=CC3=C(C4=NC(=C(c5ccc(n5[Zn]N23)C(=C6C=CC1=N6)C(F)(F)F)C(F)(F)F)C=C4)C(F)(F)F
SMILES CACTVS 3.385 FC(F)(F)C1=C2C=CC3=C(C4=NC(=C(c5ccc(n5[Zn]N23)C(=C6C=CC1=N6)C(F)(F)F)C(F)(F)F)C=C4)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1cc2n3c1C(=C4C=CC5=[N]4[Zn]36N7C(=C5C(F)(F)F)C=CC7=C(C8=[N]6C(=C2C(F)(F)F)C=C8)C(F)(F)F)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 c1cc2n3c1C(=C4C=CC5=[N]4[Zn]36N7C(=C5C(F)(F)F)C=CC7=C(C8=[N]6C(=C2C(F)(F)F)C=C8)C(F)(F)F)C(F)(F)F
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