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CAS 17788-93-1 [1,1′:4′,1”-Terphenyl]-4,4”-dicarbonitrile molecular structure lightbox
CAS RN: 17788-93-1

[1,1′:4′,1”-Terphenyl]-4,4”-dicarbonitrile

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250711 100mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS17788-93-1
  • Purity/Analytical Methods: >99.0%
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17788-93-1 / 4-[4-(4-cyanophenyl)phenyl]benzonitrile

Standard CAS: 17788-93-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17788-93-1
Multi CAS
No
Molecular Formula
C20H12N2
Molecular Weight
280.300000
Exact Mass
280.100048
SMILES
C1=CC(=CC=C1C#N)C2=CC=C(C=C2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C20H12N2/c21-13-15-1-5-17(6-2-15)19-9-11-20(12-10-19)18-7-3-16(14-22)4-8-18/h1-12H
InChIKey
RFBQFWLDUKDOND-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
18
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
86.74
TPSA
47.58

LogP / Solubility

WLOGP
4.76
MLOGP
4.2
XLogP3
4.6
Consensus LogP
4.52
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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