![CAS 1581771-50-7 Pyridine, 4,4′-[2-(4,5-di-4-pyridinyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-diyl]bis- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1581771-50-7.gif)
CAS RN: 1581771-50-7
Pyridine, 4,4′-[2-(4,5-di-4-pyridinyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-diyl]bis-
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: starshine_CAS1581771-50-7
- Purity/Analytical Methods: >99.0%
1581771-50-7 / 4-[2-(4,5-dipyridin-4-yl-1,3-dithiol-2-ylidene)-5-pyridin-4-yl-1,3-dithiol-4-yl]pyridine
Basic Information
CAS
1581771-50-7
Multi CAS
No
Molecular Formula
C26H16N4S4
Molecular Weight
512.700000
Exact Mass
512.025781
SMILES
C1=CN=CC=C1C2=C(SC(=C3SC(=C(S3)C4=CC=NC=C4)C5=CC=NC=C5)S2)C6=CC=NC=C6
InChI
InChI=1S/C26H16N4S4/c1-9-27-10-2-17(1)21-22(18-3-11-28-12-4-18)32-25(31-21)26-33-23(19-5-13-29-14-6-19)24(34-26)20-7-15-30-16-8-20/h1-16H
InChIKey
ABNARIHKWRBIIL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
24
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
147.97
TPSA
51.56
LogP / Solubility
WLOGP
7.71
MLOGP
6.82
XLogP3
4.8
Consensus LogP
6.44
Log S (ESOL)
-8.13
Class (ESOL)
Insoluble
Log S (Ali)
-9.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.87
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.38
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4
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