CID 16218833

Aluminum 1,8,15,22-tetraphenoxy-29h,31h-phthalocyanine chloride

Structural Information

Molecular Formula
C56H32AlClN8O4
SMILES
C1=CC=C(C=C1)OC2=CC=CC3=C2C4=NC3=NC5=C6C(=C7N5[Al](N8C(=N4)C9=C(C8=NC1=NC(=N7)C2=C1C=CC=C2OC1=CC=CC=C1)C(=CC=C9)OC1=CC=CC=C1)Cl)C=CC=C6OC1=CC=CC=C1
InChI
InChI=1S/C56H32N8O4.Al.ClH/c1-5-17-33(18-6-1)65-41-29-13-25-37-45(41)53-57-49(37)62-54-47-39(27-15-31-43(47)67-35-21-9-3-10-22-35)51(59-54)64-56-48-40(28-16-32-44(48)68-36-23-11-4-12-24-36)52(60-56)63-55-46-38(50(58-55)61-53)26-14-30-42(46)66-34-19-7-2-8-20-34;;/h1-32H;;1H/q-2;+3;/p-1
InChIKey
UWEWHPDBQHLHSQ-UHFFFAOYSA-M
Compound name
38-chloro-3,12,21,30-tetraphenoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

942.205 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.21228 195.7
[M+Na]+ 965.19422 197.0
[M-H]- 941.19772 203.4
[M+NH4]+ 960.23882 187.2
[M+K]+ 981.16816 196.6
[M+H-H2O]+ 925.20226 184.3
[M+HCOO]- 987.20320 195.4
[M+CH3COO]- 1001.2189 196.6
[M+Na-2H]- 963.17967 243.6
[M]+ 942.20445 203.2
[M]- 942.20555 203.2
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