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CAS 54211-47-1 4-CYANO-4′-HEXYLTERPHENYL molecular structure lightbox
CAS RN: 54211-47-1

4-CYANO-4′-HEXYLTERPHENYL

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  • Product code: starshine_CAS54211-47-1
  • Purity/Analytical Methods: >99.0%
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54211-47-1 / 4-[4-(4-hexylphenyl)phenyl]benzonitrile

Standard CAS: 54211-47-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54211-47-1
Multi CAS
Yes
Molecular Formula
C25H25N
Molecular Weight
339.500000
Exact Mass
339.198700
InChI
InChI=1S/C25H25N/c1-2-3-4-5-6-20-7-11-22(12-8-20)24-15-17-25(18-16-24)23-13-9-21(19-26)10-14-23/h7-18H,2-6H2,1H3
InChIKey
SVDRGQIOEGPZKJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
109.88
TPSA
23.79

LogP / Solubility

WLOGP
7.02
MLOGP
6.19
XLogP3
7.9
Consensus LogP
7.04
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-7.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.53
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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