CID 135132592

2,3,4,5,6-pentakis(3,6-di-tert-butyl-9h-carbazol-9-yl)benzonitrile

Structural Information

Molecular Formula
C107H120N6
SMILES
CC(C)(C)C1=CC2=C(C=C1)N(C3=C2C=C(C=C3)C(C)(C)C)C4=C(C(=C(C(=C4N5C6=C(C=C(C=C6)C(C)(C)C)C7=C5C=CC(=C7)C(C)(C)C)N8C9=C(C=C(C=C9)C(C)(C)C)C1=C8C=CC(=C1)C(C)(C)C)N1C2=C(C=C(C=C2)C(C)(C)C)C2=C1C=CC(=C2)C(C)(C)C)N1C2=C(C=C(C=C2)C(C)(C)C)C2=C1C=CC(=C2)C(C)(C)C)C#N
InChI
InChI=1S/C107H120N6/c1-98(2,3)62-31-41-83-72(51-62)73-52-63(99(4,5)6)32-42-84(73)109(83)93-82(61-108)94(110-85-43-33-64(100(7,8)9)53-74(85)75-54-65(101(10,11)12)34-44-86(75)110)96(112-89-47-37-68(104(19,20)21)57-78(89)79-58-69(105(22,23)24)38-48-90(79)112)97(113-91-49-39-70(106(25,26)27)59-80(91)81-60-71(107(28,29)30)40-50-92(81)113)95(93)111-87-45-35-66(102(13,14)15)55-76(87)77-56-67(103(16,17)18)36-46-88(77)111/h31-60H,1-30H3
InChIKey
MXHYQOWIOCQRCN-UHFFFAOYSA-N
Compound name
2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

1488.9574 Da
Monoisotopic Mass

33.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1489.9647 321.1
[M+Na]+ 1511.9466 326.0
[M+NH4]+ 1506.9912 324.4
[M+K]+ 1527.9206 327.9
[M-H]- 1487.9501 324.4
[M+Na-2H]- 1509.9321 323.3
[M]+ 1488.9569 324.1
[M]- 1488.9579 324.1
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

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