CID 16685076

Gallium(iii)-2,3-naphthalocyanine chloride

Structural Information

Molecular Formula
C48H24ClGaN8
SMILES
C1=CC=C2C=C3C(=CC2=C1)C4=NC5=C6C=C7C=CC=CC7=CC6=C8N5[Ga](N9C(=NC3=N4)C1=CC2=CC=CC=C2C=C1C9=NC1=NC(=N8)C2=CC3=CC=CC=C3C=C21)Cl
InChI
InChI=1S/C48H24N8.ClH.Ga/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41;;/h1-24H;1H;/q-2;;+3/p-1
InChIKey
NNCKENWXWWOUHN-UHFFFAOYSA-M
Compound name
54-chloro-13,26,39,52,53,55,56,57-octaza-54-gallatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

816.1068 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.11408 263.5
[M+Na]+ 839.09602 286.6
[M+NH4]+ 834.14062 271.8
[M+K]+ 855.06996 277.4
[M-H]- 815.09952 270.5
[M+Na-2H]- 837.08147 263.2
[M]+ 816.10625 269.8
[M]- 816.10735 269.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe