CID 5062380

Aluminum 2,3-naphthalocyanine chloride

Structural Information

Molecular Formula
C48H24AlClN8
SMILES
C1=CC=C2C=C3C(=CC2=C1)C4=NC5=C6C=C7C=CC=CC7=CC6=C8N5[Al](N9C(=NC3=N4)C1=CC2=CC=CC=C2C=C1C9=NC1=NC(=N8)C2=CC3=CC=CC=C3C=C21)Cl
InChI
InChI=1S/C48H24N8.Al.ClH/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
CPNBSRSROUSDIB-UHFFFAOYSA-M
Compound name
54-chloro-13,26,39,52,53,55,56,57-octaza-54-aluminatetradecacyclo[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

39
Patents

774.1628 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.17008 180.4
[M+Na]+ 797.15202 185.3
[M-H]- 773.15552 182.8
[M+NH4]+ 792.19662 180.5
[M+K]+ 813.12596 181.1
[M+H-H2O]+ 757.16006 168.4
[M+HCOO]- 819.16100 179.4
[M+CH3COO]- 833.17665 182.6
[M+Na-2H]- 795.13747 179.9
[M]+ 774.16225 187.0
[M]- 774.16335 187.0
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