CAS 155773-71-0 Nickel(II) 1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyanine

Synonyms

1,4,8,11,15,18,22,25-Octabutoxyphthalocyanine nickel(II) salt

IUPAC Name

nickel(2+);5,8,14,17,23,26,32,35-octabutoxy-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;

Molecular Weight

1148.06

Molecular Formula

C64H80N8NiO8;

Canonical SMILES

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.[Ni+2];

InChI

InChI=1S/C64H80N8O8.Ni/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;

InChI Key

JFVRZEMMDHQJPH-UHFFFAOYSA-N;

Melting Point

288-293° C (lit.)

Storage

room temperature

Complexity

1830

Covalently-Bonded Unit Count

Exact Mass

1146.545g/mol

H-Bond Acceptor

Heavy Atom Count

Monoisotopic Mass

1146.545g/mol

Rotatable Bond Count

Topological Polar Surface Area

150A^2