255901-50-9 Purity
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Specification
The molecular formula of Zinc 2 3 9 10 16 17 23 24-octakis(octyl) is C96H144N8O8Zn.
The synonyms of Zinc 2 3 9 10 16 17 23 24-octakis(octyl) are 261504-18-1 and Zinc 2,3,9,10,16,17,23,24-octakis(octyloxy)-29H,31H-phthalocyanine.
The molecular weight of Zinc 2 3 9 10 16 17 23 24-octakis(octyl) is 1603.6 g/mol.
The parent compound of Zinc 2 3 9 10 16 17 23 24-octakis(octyl) is CID 135408812 (2,3,9,10,16,17,23,24-Octakis(octyloxy)-29H,31H-phthalocyanine).
The component compounds of Zinc 2 3 9 10 16 17 23 24-octakis(octyl) are CID 135408812 (2,3,9,10,16,17,23,24-Octakis(octyloxy)-29H,31H-phthalocyanine) and CID 23994 (Zinc).
The IUPAC name of Zinc 2 3 9 10 16 17 23 24-octakis(octyl) is zinc;6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
The InChI of Zinc 2 3 9 10 16 17 23 24-octakis(octyl) is InChI=1S/C96H144N8O8.Zn/c1-9-17-25-33-41-49-57-105-81-65-73-74(66-82(81)106-58-50-42-34-26-18-10-2)90-97-89(73)101-91-75-67-83(107-59-51-43-35-27-19-11-3)84(108-60-52-44-36-28-20-12-4)68-76(75)93(98-91)103-95-79-71-87(111-63-55-47-39-31-23-15-7)88(112-64-56-48-40-32-24-16-8)72-80(79)96(100-95)104-94-78-70-86(110-62-54-46-38-30-22-14-6)85(69-77(78)92(99-94)102-90)109-61-53-45-37-29-21-13-5;/h65-72H,9-64H2,1-8H3;/q-2;+2.
The InChIKey of Zinc 2 3 9 10 16 17 23 24-octakis(octyl) is KEIALLXXQQVIQR-UHFFFAOYSA-N.
The canonical SMILES of Zinc 2 3 9 10 16 17 23 24-octakis(octyl) is CCCCCCCCOC1=CC2=C3[N-]C(=C2C=C1OCCCCCCCC)N=C4C5=CC(=C(C=C5C(=N4)N=C6C7=CC(=C(C=C7C(=NC8=NC(=N3)C9=CC(=C(C=C98)OCCCCCCCC)OCCCCCCCC)[N-]6)OCCCCCCCC)OCCCCCCCC)OCCCCCCCC).[Zn+2].
The computed properties of Zinc 2 3 9 10 16 17 23 24-octakis(octyl) include the molecular weight (1603.6 g/mol), hydrogen bond donor count (0), hydrogen bond acceptor count (12), rotatable bond count (64), exact mass (1602.043210 g/mol), monoisotopic mass (1601.039855 g/mol), topological polar surface area (150Ų), heavy atom count (113), formal charge (0), complexity (2340), isotope atom count (0), defined atom stereocenter count (0), and undefined atom stereocenter count (0).