CID 171036386

Dioctyloxysilicon 2,3-naphthalocyanine

Structural Information

Molecular Formula
C64H66N8O2Si
SMILES
CCCCCCCCO[Si]1(N2C3=C4C=C5C=CC=CC5=CC4=C2NC6C7=CC8=CC=CC=C8C=C7C(=N6)NC9=C2C=C4C=CC=CC4=CC2=C(N91)NC1=C2C=C4C=CC=CC4=CC2C(N1)N3)OCCCCCCCC
InChI
InChI=1S/C64H66N8O2Si/c1-3-5-7-9-11-21-31-73-75(74-32-22-12-10-8-6-4-2)71-61-53-37-45-27-17-18-28-46(45)38-54(53)63(71)69-59-51-35-43-25-15-16-26-44(43)36-52(51)60(66-59)70-64-56-40-48-30-20-19-29-47(48)39-55(56)62(72(64)75)68-58-50-34-42-24-14-13-23-41(42)33-49(50)57(65-58)67-61/h13-20,23-30,33-40,49,57,59,65,67-69H,3-12,21-22,31-32H2,1-2H3,(H,66,70)
InChIKey
UVBIAYFHNHVZKF-UHFFFAOYSA-N
Compound name
54,54-dioctoxy-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-1,3,5,7,9,11,14(57),15,17,19,21,23,27,29,31,33,35,37,42,44,46,48,50-tricosaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1006.5078 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.5151 308.0
[M+Na]+ 1029.4970 321.9
[M-H]- 1005.5005 303.5
[M+NH4]+ 1024.5416 311.0
[M+K]+ 1045.4710 308.8
[M+H-H2O]+ 989.50506 290.2
[M+HCOO]- 1051.5060 311.0
[M+CH3COO]- 1065.5217 312.4
[M+Na-2H]- 1027.4825 293.6
[M]+ 1006.5073 333.2
[M]- 1006.5083 333.2
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

No patent data available for this compound.