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
1
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 225.6
[M+Na]+ 1411.4326 230.7
[M+NH4]+ 1406.4772 230.2
[M+K]+ 1427.4066 236.3
[M-H]- 1387.4361 229.6
[M+Na-2H]- 1409.4181 236.7
[M]+ 1388.4429 228.9
[M]- 1388.4439 228.9
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.