CID 101136489

1416881-55-4

Structural Information

Molecular Formula
C104H64N6
SMILES
C1=CC=C(C=C1)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)C5=CC=CC=C5)C6=C(C(=C(C(=C6N7C8=C(C=C(C=C8)C9=CC=CC=C9)C1=C7C=CC(=C1)C1=CC=CC=C1)C#N)N1C2=C(C=C(C=C2)C2=CC=CC=C2)C2=C1C=CC(=C2)C1=CC=CC=C1)N1C2=C(C=C(C=C2)C2=CC=CC=C2)C2=C1C=CC(=C2)C1=CC=CC=C1)C#N
InChI
InChI=1S/C104H64N6/c105-65-91-101(107-93-49-41-75(67-25-9-1-10-26-67)57-83(93)84-58-76(42-50-94(84)107)68-27-11-2-12-28-68)102(108-95-51-43-77(69-29-13-3-14-30-69)59-85(95)86-60-78(44-52-96(86)108)70-31-15-4-16-32-70)92(66-106)104(110-99-55-47-81(73-37-21-7-22-38-73)63-89(99)90-64-82(48-56-100(90)110)74-39-23-8-24-40-74)103(91)109-97-53-45-79(71-33-17-5-18-34-71)61-87(97)88-62-80(46-54-98(88)109)72-35-19-6-20-36-72/h1-64H
InChIKey
SOXGZQQJNNPTNZ-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

393
Patents

1396.5193 Da
Monoisotopic Mass

26.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1397.5266 265.5
[M+Na]+ 1419.5085 276.1
[M-H]- 1395.5120 266.5
[M+NH4]+ 1414.5531 270.2
[M+K]+ 1435.4825 270.3
[M+H-H2O]+ 1379.5166 258.1
[M+HCOO]- 1441.5175 271.1
[M+CH3COO]- 1455.5332 272.5
[M+Na-2H]- 1417.4940 273.8
[M]+ 1396.5188 293.1
[M]- 1396.5198 293.1
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

patents stripe