CID 172952167

Bis(tri-n-hexylsiloxy)silicon phthalocyanine

Structural Information

Molecular Formula
C48H26N8
SMILES
C1=CC=C2C=C3C(=CC2=C1)C4=NC5=NC(=C6C5=CC7C=CC=CC7=C6)N=C8C9=CC1=CC=CC=C1C=C9C(=N8)N=C1C2=CC5=CC=CC=C5C=C2C(=N1)N=C3N4
InChI
InChI=1S/C48H26N8/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/h1-25H,(H,49,50,51,52,53,54,55,56)
InChIKey
DERCIPGYMVAYCH-UHFFFAOYSA-N
Compound name
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(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,51-heptacosaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

52
References

1
Patents

714.228 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.23528 177.9
[M+Na]+ 737.21722 183.1
[M-H]- 713.22072 181.8
[M+NH4]+ 732.26182 179.7
[M+K]+ 753.19116 176.1
[M+H-H2O]+ 697.22526 165.9
[M+HCOO]- 759.22620 179.6
[M+CH3COO]- 773.24185 180.8
[M+Na-2H]- 735.20267 178.6
[M]+ 714.22745 181.6
[M]- 714.22855 181.6
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

No patent data available for this compound.