Structural Complex
Chemical ID: 7KI
IUPAC Name: Co-5-octaethyloxaporphyrinium cation
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=Cc2cc3ccc4cc5[n]6->[Co@SP1]7(<-[n]2c1cc1ccc([o+]c6C=C5)[n-]->71)<-[n-]34
InChI: InChI=1S/C19H11N4O.Co/c1-3-14-10-16-5-7-18(22-16)24-19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14;/h1-11H;/q-3;+2/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-;
InChI Key: APFWIAKWZPLTDJ-VXKNBDGWSA-N
Physiochemical Descriptor:
Formula: C35 H43 Co N4 O
Molecular weight: 594.675
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 0
Rotatable Bonds: 16
Heavy Atoms: 41
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C35H43N4O.Co/c1-9-20-22(11-3)30-18-32-24(13-5)26(15-7)34(38-32)40-35-27(16-8)25(14-6)33(39-35)19-31-23(12-4)21(10-2)29(37-31)17-28(20)36-30;/h17-19H,9-16H2,1-8H3;/q-1;+4/b28-17-,29-17-,30-18-,31-19-,32-18-,33-19-;
InChIKey InChI 1.03 OPQNUXJQUPQEGE-SMMVCMDLSA-N
SMILES_CANONICAL CACTVS 3.385 CCC1=C(CC)C2=CC3=[N@@+]4C(=[O+]c5n6c(C=C7C(=C(CC)C8=[N@+]7[Co@@]46[N@]2C1=C8)CC)c(CC)c5CC)C(=C3CC)CC
SMILES CACTVS 3.385 CCC1=C(CC)C2=CC3=[N+]4C(=[O+]c5n6c(C=C7C(=C(CC)C8=[N+]7[Co]46[N]2C1=C8)CC)c(CC)c5CC)C(=C3CC)CC
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCc1c2cc3[n+]4c(cc5c(c(c6n5[Co]47n2c(c1CC)cc8[n+]7c([o+]6)C(=C8CC)CC)CC)CC)C(=C3CC)CC
SMILES OpenEye OEToolkits 2.0.7 CCc1c2cc3[n+]4c(cc5c(c(c6n5[Co]47n2c(c1CC)cc8[n+]7c([o+]6)C(=C8CC)CC)CC)CC)C(=C3CC)CC
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