CID 16132550

Nickel(ii) 5,9,14,18,23,27,32,36-octabutoxy-2,3-naphthalocyanine

Structural Information

Molecular Formula
C80H90N8O8
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
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)
InChIKey
BFXKASLQHBYWIJ-UHFFFAOYSA-N
Compound 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
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1290.6881 Da
Monoisotopic Mass

21.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1291.6954 320.0
[M+Na]+ 1313.6773 335.6
[M-H]- 1289.6808 317.9
[M+NH4]+ 1308.7219 324.5
[M+K]+ 1329.6513 320.2
[M+H-H2O]+ 1273.6854 305.5
[M+HCOO]- 1335.6863 324.2
[M+CH3COO]- 1349.7020 325.2
[M+Na-2H]- 1311.6628 309.8
[M]+ 1290.6876 351.5
[M]- 1290.6886 351.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe