CID 73557362

Vanadium, [c,c,c,c,c,c,c,c-octafluoro-n,n',n'',n''',n'''',n''''',n'''''',n'''''''-octaphenyl-29h,31h-phthalocyanine-c,c,c,c,c,c,c,c-octaminato(2-)-.kappa.n29,.kappa.n30,.kappa.n31,.kappa.n32]oxo-

Structural Information

Molecular Formula
C80H52F8N16
SMILES
C1=CC=C(C=C1)NC2=C(C3=C(C(=C2NC4=CC=CC=C4)F)C5=NC6=C7C(=C(N6)N=C8C9=C(C(=C(C(=C9F)NC1=CC=CC=C1)NC1=CC=CC=C1)F)C(=NC1=C2C(=C(N1)N=C3N5)C(=C(C(=C2F)NC1=CC=CC=C1)NC1=CC=CC=C1)F)N8)C(=C(C(=C7F)NC1=CC=CC=C1)NC1=CC=CC=C1)F)F
InChI
InChI=1S/C80H52F8N16/c81-57-49-50(58(82)66(90-42-27-11-2-12-28-42)65(57)89-41-25-9-1-10-26-41)74-97-73(49)101-75-51-52(60(84)68(92-44-31-15-4-16-32-44)67(59(51)83)91-43-29-13-3-14-30-43)77(98-75)103-79-55-56(64(88)72(96-48-39-23-8-24-40-48)71(63(55)87)95-47-37-21-7-22-38-47)80(100-79)104-78-54-53(76(99-78)102-74)61(85)69(93-45-33-17-5-18-34-45)70(62(54)86)94-46-35-19-6-20-36-46/h1-40,89-96H,(H4,97,98,99,100,101,102,103,104)
InChIKey
TUPSXVMCLOCJQJ-UHFFFAOYSA-N
Compound name
5,8,14,17,23,26,32,35-octafluoro-6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6,7,15,16,24,25,33,34-octamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1388.4434 Da
Monoisotopic Mass

20.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1389.4507 252.5
[M+Na]+ 1411.4326 270.3
[M-H]- 1387.4361 255.1
[M+NH4]+ 1406.4772 260.5
[M+K]+ 1427.4066 261.5
[M+H-H2O]+ 1371.4407 238.2
[M+HCOO]- 1433.4416 261.1
[M+CH3COO]- 1447.4573 263.0
[M+Na-2H]- 1409.4181 266.7
[M]+ 1388.4429 300.8
[M]- 1388.4439 300.8
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.