Structural Complex
Chemical ID: A1L9L
IUPAC Name: Cobalt(II) phthalocyanine
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2c(c1)-c1nc-2nc2c3ccccc3c3nc4nc(nc5c6ccccc6c(n1)[n-]5->[Co]<-[n-]23)-c1ccccc1-4
InChI: InChI=1S/C32H16N8.Co/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;
InChI Key: WPEGHXOBHSVRCP-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C32 H16 Co N8
Molecular weight: 571.456
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 0
Rotatable Bonds: 0
Heavy Atoms: 41
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C32H16N8.Co/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2
InChIKey InChI 1.06 MPMSMUBQXQALQI-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 [Co]1N2C3=NC4=NC(=Nc5n1c(N=C6N=C(N=C2c7ccccc37)c8ccccc68)c9ccccc59)c%10ccccc4%10
SMILES CACTVS 3.385 [Co]1N2C3=NC4=NC(=Nc5n1c(N=C6N=C(N=C2c7ccccc37)c8ccccc68)c9ccccc59)c%10ccccc4%10
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc2c/3n4c(c2cc1)/nc/5\nc(/nc/6\n(/c(n\c-7n/c(n3)/c8c7cccc8)/c9c6cccc9)[Co]4)-c1c5cccc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c3nc-4nc(nc5c6ccccc6c7n5[Co]n3c2nc-8nc(n7)-c9c8cccc9)-c1c4cccc1
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