![CAS 1373834-88-8 IN1606, 4,7-Bis(5-bromo-4-dodecylthiophen-2-yl)-5,6-difluorobenzo[c][1,2,5]thiadiazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1373834-88-8.gif)
CAS RN: 1373834-88-8
IN1606, 4,7-Bis(5-bromo-4-dodecylthiophen-2-yl)-5,6-difluorobenzo[c][1,2,5]thiadiazole
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250215 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1373834-88-8
- Purity/Analytical Methods: >99.0%
1373834-88-8 / 4,7-bis(5-bromo-4-dodecylthiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole
Basic Information
CAS
1373834-88-8
Multi CAS
No
Molecular Formula
C38H52Br2F2N2S3
Molecular Weight
830.800000
Exact Mass
830.160700
SMILES
CCCCCCCCCCCCC1=C(SC(=C1)C2=C(C(=C(C3=NSN=C23)C4=CC(=C(S4)Br)CCCCCCCCCCCC)F)F)Br
InChI
InChI=1S/C38H52Br2F2N2S3/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-29(45-37(27)39)31-33(41)34(42)32(36-35(31)43-47-44-36)30-26-28(38(40)46-30)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKey
VNGCBIZJBRCKRC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
19
Fraction Csp3
0.63
Rotatable bonds
24
H-bond acceptors
5
Molar refractivity
210.45
TPSA
25.78
LogP / Solubility
WLOGP
15.88
MLOGP
14.05
XLogP3
19.2
Consensus LogP
16.38
Log S (ESOL)
-13.71
Class (ESOL)
Insoluble
Log S (Ali)
-17.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.12
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)
3.49
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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