10462-94-9 Purity
96%
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Specification
The molecular formula is C64H80CuN8O8.
One of the synonyms is "Copper(II) 1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyanine".
The molecular weight is 1152.9 g/mol.
The component compounds are CID 5492598, CID 135421174 (1,4,8,11,15,18,22,25-Octabutoxy-29H,31H-phthalocyanine), and CID 23978 (Copper).
It was created on September 26, 2005.
It was last modified on December 2, 2023.
The IUPAC name is "copper;5,8,14,17,23,26,32,35-octabutoxy-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.1 3,10 .1 12,19 .1 21,28 .0 4,9 .0 13,18 .0 22,27 .0 31,36 ]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 is "InChI=1S/C64H80N8O8.Cu/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57;/h25-32H,9-24,33-40H2,1-8H3;/q-2;+2".
The InChIKey is "GUXRYGQKVMJNDV-UHFFFAOYSA-N".
The canonical SMILES is "CCCCOC1=C2C(=C(C=C1)OCCCC)C3=NC4=NC(=NC5=C6C(=CC=C(C6=C([N-]5)N=C7C8=C(C=CC(=C8C(=N7)N=C2[N-]3)OCCCC)OCCCC)OCCCC)OCCCC)C9=C(C=CC(=C94)OCCCC)OCCCC.[Cu+2]".