![CAS 1392416-39-5 2,8-Dimethylanthra[2,3-b:7,6-b’]dithiophene (purified by sublimation) molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d4618-jpgcontextbwfzdgvyfhjvb3r8mjgymdr8aw1hz2uvanblz3xomzmvagu1lzg5mzayotkwodq4mzavrdq2mtguanbnfgnlzgm2zdnkmwvkmdfhyjbjntg0ndaznddknwzlodq0ngrmmzy4ymm4m2fmzdllmgfkmtgxmdnkzty2odm4ntk.jpeg)
CAS RN: 1392416-39-5
2,8-Dimethylanthra[2,3-b:7,6-b’]dithiophene (purified by sublimation)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260504 | 100mg | Out of stock | Inquiry |
- Product code: ICTD4618
1392416-39-5 / 7,17-dimethyl-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,16,19-nonaene
Basic Information
CAS
1392416-39-5
Multi CAS
No
Molecular Formula
C20H14S2
Molecular Weight
318.500000
Exact Mass
318.053693
SMILES
CC1=CC2=CC3=CC4=C(C=C3C=C2S1)C=C5C(=C4)C=C(S5)C
InChI
InChI=1S/C20H14S2/c1-11-3-17-7-13-5-14-8-18-4-12(2)22-20(18)10-16(14)6-15(13)9-19(17)21-11/h3-10H,1-2H3
InChIKey
JSJKBPBSELKJQI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
20
Fraction Csp3
0.1
H-bond acceptors
2
Molar refractivity
101.69
TPSA
56.5000
LogP / Solubility
WLOGP
7.04
MLOGP
6.21
XLogP3
7.3
Consensus LogP
6.85
Log S (ESOL)
-6.92
Class (ESOL)
Insoluble
Log S (Ali)
-7.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.57
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
No
Log Kp (skin permeation)
0.34
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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