CID 167312536

9025-70-1

Structural Information

Molecular Formula
C66H56N4
SMILES
CC1=CC=CC=C1C2=C(C(=CCC2)N3C4=C(C=C(C=C4)C5=C6C7=CC=CC=C7N(C6=CC=C5)C(=NC(=CCC8=CC=C(C=C8)C9=CC=CC=C9)C1=CCC(C=C1)C1=CCCC=C1)N)C1=CC=CC=C13)C
InChI
InChI=1S/C66H56N4/c1-44-17-9-10-22-53(44)54-25-15-29-60(45(54)2)69-61-27-13-11-23-56(61)58-43-52(40-42-63(58)69)55-26-16-30-64-65(55)57-24-12-14-28-62(57)70(64)66(67)68-59(51-38-36-50(37-39-51)48-20-7-4-8-21-48)41-33-46-31-34-49(35-32-46)47-18-5-3-6-19-47/h3,5-7,9-14,16-24,26-32,34-36,38-43,50H,4,8,15,25,33,37H2,1-2H3,(H2,67,68)
InChIKey
IYKSBVLUZFFSST-UHFFFAOYSA-N
Compound name
N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)prop-1-enyl]-4-[9-[6-methyl-5-(2-methylphenyl)cyclohexa-1,5-dien-1-yl]carbazol-3-yl]carbazole-9-carboximidamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

520
References

0
Patents

904.4505 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.45778 291.6
[M+Na]+ 927.43972 290.1
[M-H]- 903.44322 309.9
[M+NH4]+ 922.48432 282.4
[M+K]+ 943.41366 279.5
[M+H-H2O]+ 887.44776 271.1
[M+HCOO]- 949.44870 298.4
[M+CH3COO]- 963.46435 289.1
[M+Na-2H]- 925.42517 281.6
[M]+ 904.44995 285.7
[M]- 904.45105 285.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.