CID 5225513

Silicon 2,3-naphthalocyanine dichloride

Structural Information

Molecular Formula
C48H24Cl2N8Si
SMILES
C1=CC=C2C=C3C(=CC2=C1)C4=NC5=C6C=C7C=CC=CC7=CC6=C8N5[Si](N9C(=NC3=N4)C1=CC2=CC=CC=C2C=C1C9=NC1=NC(=N8)C2=CC3=CC=CC=C3C=C21)(Cl)Cl
InChI
InChI=1S/C48H24Cl2N8Si/c49-59(50)57-45-37-21-29-13-5-6-14-30(29)22-38(37)47(57)55-43-35-19-27-11-3-4-12-28(27)20-36(35)44(52-43)56-48-40-24-32-16-8-7-15-31(32)23-39(40)46(58(48)59)54-42-34-18-26-10-2-1-9-25(26)17-33(34)41(51-42)53-45/h1-24H
InChIKey
XIINLOVCJKUOQC-UHFFFAOYSA-N
Compound name
54,54-dichloro-13,26,39,52,53,55,56,57-octaza-54-silatetradecacyclo[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

83
Patents

810.127 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.13428 183.4
[M+Na]+ 833.11622 190.1
[M-H]- 809.11972 185.2
[M+NH4]+ 828.16082 184.5
[M+K]+ 849.09016 186.1
[M+H-H2O]+ 793.12426 168.7
[M+HCOO]- 855.12520 179.4
[M+CH3COO]- 869.14085 185.5
[M+Na-2H]- 831.10167 182.8
[M]+ 810.12645 191.6
[M]- 810.12755 191.6
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

patents stripe