CID 3359704

4-(6-[1,1'-biphenyl]-4-yl-1,1,6,6-tetraphenyl-2,4-hexadiynyl)-1,1'-biphenyl

Structural Information

Molecular Formula
C54H38
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(C#CC#CC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8
InChI
InChI=1S/C54H38/c1-7-21-43(22-8-1)45-33-37-51(38-34-45)53(47-25-11-3-12-26-47,48-27-13-4-14-28-48)41-19-20-42-54(49-29-15-5-16-30-49,50-31-17-6-18-32-50)52-39-35-46(36-40-52)44-23-9-2-10-24-44/h1-18,21-40H
InChIKey
XTWYXWIKPNUKLV-UHFFFAOYSA-N
Compound name
1-phenyl-4-[1,1,6,6-tetraphenyl-6-(4-phenylphenyl)hexa-2,4-diynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.29736 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.30464 274.7
[M+Na]+ 709.28658 281.7
[M-H]- 685.29008 278.8
[M+NH4]+ 704.33118 269.6
[M+K]+ 725.26052 260.3
[M+H-H2O]+ 669.29462 252.8
[M+HCOO]- 731.29556 274.7
[M+CH3COO]- 745.31121 270.5
[M+Na-2H]- 707.27203 267.1
[M]+ 686.29681 258.8
[M]- 686.29791 258.8
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.