![CAS 66044-94-8 4”-butyl-[1,1′:4′,1”-terphenyl]-4-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/66044-94-8.gif)
CAS RN: 66044-94-8
4”-butyl-[1,1′:4′,1”-terphenyl]-4-carbonitrile
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS66044-94-8
- Purity/Analytical Methods: >99.0%
66044-94-8 / 4-[4-(4-butylphenyl)phenyl]benzonitrile
Basic Information
CAS
66044-94-8
Multi CAS
Yes
Molecular Formula
C23H21N
Molecular Weight
311.400000
Exact Mass
311.167400
InChI
InChI=1S/C23H21N/c1-2-3-4-18-5-9-20(10-6-18)22-13-15-23(16-14-22)21-11-7-19(17-24)8-12-21/h5-16H,2-4H2,1H3
InChIKey
XHSYKSDZHRVXHX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
100.64
TPSA
23.79
LogP / Solubility
WLOGP
6.23
MLOGP
5.5
XLogP3
6.8
Consensus LogP
6.18
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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