CAS RN: 2055722-93-3
4TCzBN
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2055722-93-3
- Purity/Analytical Methods: >99.0%
2055722-93-3 / 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
Basic Information
CAS
2055722-93-3
Multi CAS
No
Molecular Formula
C87H97N5
Molecular Weight
1212.700000
Exact Mass
1211.774398
SMILES
CC(C)(C)C1=CC2=C(C=C1)N(C3=C2C=C(C=C3)C(C)(C)C)C4=CC(=C(C(=C4N5C6=C(C=C(C=C6)C(C)(C)C)C7=C5C=CC(=C7)C(C)(C)C)C#N)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
InChI
InChI=1S/C87H97N5/c1-80(2,3)51-25-33-68-59(41-51)60-42-52(81(4,5)6)26-34-69(60)89(68)76-49-77(90-70-35-27-53(82(7,8)9)43-61(70)62-44-54(83(10,11)12)28-36-71(62)90)79(92-74-39-31-57(86(19,20)21)47-65(74)66-48-58(87(22,23)24)32-40-75(66)92)67(50-88)78(76)91-72-37-29-55(84(13,14)15)45-63(72)64-46-56(85(16,17)18)30-38-73(64)91/h25-49H,1-24H3
InChIKey
VUUZCXZPRBJDHJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
92
Aromatic heavy atom count
58
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
398.11
TPSA
43.51
LogP / Solubility
WLOGP
24.33
MLOGP
21.53
XLogP3
27.3
Consensus LogP
24.39
Log S (ESOL)
-22.89
Class (ESOL)
Insoluble
Log S (Ali)
-27.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-28.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
7.15
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9
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