5,9,14,18,23,27,32,36-Octabutoxy-2,3-naphthalocyanine

• Catalog Number: ACM105528254-1
• Product Name: 5,9,14,18,23,27,32,36-Octabutoxy-2,3-naphthalocyanine
• CAS: 105528-25-4
• Category: Organic & Printed Electronics
• Synonyms: 5 9 14 18 23 27 32 36-OCTABUTOXY-2 3-&;5,9,14,18,23,27,32,36-Octabutoxy-2,3-naphthalocyanine;5,9,14,18,23,27,32,36-Octabutoxy-2,3-naphthalocyanine Dye content 95 %
• IUPAC Name: 5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
• Molecular Weight: 1291.62
• Molecular Formula: C80H90N8O8
• Canonical SMILES: CCCCOC1=C2C=CC=CC2=C(C3=C4NC(=C31)N=C5C6=C(C7=CC=CC=C7C(=C6C(=N5)N=C8C9=C(C1=CC=CC=C1C(=C9C(=NC1=NC(=N4)C2=C(C3=CC=CC=C3C(=C21)OCCCC)OCCCC)N8)OCCCC)OCCCC)OCCCC)OCCCC)OCCCC
• InChI: BFXKASLQHBYWIJ-UHFFFAOYSA-N
• InChI Key: InChI=1S/C80H90N8O8/c1-9-17-41-89-65-49-33-25-26-34-50(49)66(90-42-18-10-2)58-57(65)73-81-74(58)86-76-61-62(70(94-46-22-14-6)54-38-30-29-37-53(54)69(61)93-45-21-13-5)78(83-76)88-80-64-63(71(95-47-23-15-7)55-39-31-32-40-56(55)72(64)96-48-24-16-8)79(84-80)87-77-60-59(75(82-77)85-73)67(91-43-19-11-3)51-35-27-28-36-52(51)68(60)92-44-20-12-4/h25-40H,9-24,41-48H2,1-8H3,(H2,81,82,83,84,85,86,87,88)
• Appearance: Dark brown powder
• Complexity: 1980
• Covalently-Bonded Unit Count: 1
• Exact Mass: 1290.688162g/mol
• Formal Charge: 0
• H-Bond Acceptor: 14
• H-Bond Donor: 2
• Heavy Atom Count: 96
• Isomeric SMILES: CCCCOC1=C2C=CC=CC2=C(C3=C4NC(=C31)N=C5C6=C(C7=CC=CC=C7C(=C6C(=N5)N=C8C9=C(C1=CC=CC=C1C(=C9C(=NC1=NC(=N4)C2=C(C3=CC=CC=C3C(=C21)OCCCC)OCCCC)N8)OCCCC)OCCCC)OCCCC)OCCCC)OCCCC
• Monoisotopic Mass: 1290.688162g/mol
• Rotatable Bond Count: 32
• XLogP3: 21.1