CAS RN: 136809-42-2
4,4′-(anthracene-9,10-diylbis(ethyne-2,1-diyl))dibenzonitrile
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS136809-42-2
- Purity/Analytical Methods: >99.0%
136809-42-2 / 4-[2-[10-[2-(4-cyanophenyl)ethynyl]anthracen-9-yl]ethynyl]benzonitrile
Basic Information
CAS
136809-42-2
Multi CAS
No
Molecular Formula
C32H16N2
Molecular Weight
428.500000
Exact Mass
428.131349
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C#CC4=CC=C(C=C4)C#N)C#CC5=CC=C(C=C5)C#N
InChI
InChI=1S/C32H16N2/c33-21-25-13-9-23(10-14-25)17-19-31-27-5-1-2-6-28(27)32(30-8-4-3-7-29(30)31)20-18-24-11-15-26(22-34)16-12-24/h1-16H
InChIKey
DLULEDYGRANSMB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
26
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
135.73
TPSA
47.58
LogP / Solubility
WLOGP
6.54
MLOGP
5.78
XLogP3
7.9
Consensus LogP
6.74
Log S (ESOL)
-7.18
Class (ESOL)
Insoluble
Log S (Ali)
-7.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.87
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
Yes
Log Kp (skin permeation)
-0.69
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
3.5
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