![CAS 900806-58-8 2,7-Diphenyl[1]benzothieno[3,2-b][1]benzothiophene (purified by sublimation) molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d3526-jpgcontextbwfzdgvyfhjvb3r8mjk3njl8aw1hz2uvanblz3xoogqvagy3lzg5mzaxndizmji3mtgvrdm1mjyuanbnfgfmnjgzyzcwnzblmtzhywuyzjdjmdviytixzdlhm2y2ndq1yzeymjk4mzcxoge1ntc5nzc1zdzknmzhn2qxyte.jpeg)
CAS RN: 900806-58-8
2,7-Diphenyl[1]benzothieno[3,2-b][1]benzothiophene (purified by sublimation)
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
- Product code: ICTD3526
900806-58-8 / 2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole
Basic Information
CAS
900806-58-8
Multi CAS
Yes
Molecular Formula
C26H16S2
Molecular Weight
392.500000
Exact Mass
392.069343
InChI
InChI=1S/C26H16S2/c1-3-7-17(8-4-1)19-11-13-21-23(15-19)27-26-22-14-12-20(16-24(22)28-25(21)26)18-9-5-2-6-10-18/h1-16H
InChIKey
SBJIDUSVEICMRY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
28
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
125.59
TPSA
56.5000
LogP / Solubility
WLOGP
8.6
MLOGP
7.59
XLogP3
8.6
Consensus LogP
8.26
Log S (ESOL)
-8.3
Class (ESOL)
Insoluble
Log S (Ali)
-8.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.59
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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