![CAS 1065645-75-1 4,5-b’]difuran) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1065645-75-1.gif)
CAS RN: 1065645-75-1
4,5-b’]difuran)
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.20260514 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1065645-75-1
- Purity/Analytical Methods: >99.0%
1065645-75-1 / (7-dodecyl-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane
4-Dodecyl-2,6-bis(trimethylstannyl)-4H-dithieno[3,2-b:2',3'-d]pyrrole | SCHEMBL29140073 | 4H-Dithieno[3,2-b:2',3'-d]pyrrole,4-dodecyl-2,6-bis(trimethylstannyl)-
Basic Information
CAS
1065645-75-1
Multi CAS
No
Molecular Formula
C26H45NS2Sn2
Molecular Weight
673.200000
Exact Mass
673.103150
SMILES
CCCCCCCCCCCCN1C2=C(C3=C1C=C(S3)[Sn](C)(C)C)SC(=C2)[Sn](C)(C)C
InChI
InChI=1S/C20H27NS2.6CH3.2Sn/c1-2-3-4-5-6-7-8-9-10-11-14-21-17-12-15-22-19(17)20-18(21)13-16-23-20;;;;;;;;/h12-13H,2-11,14H2,1H3;6*1H3;;
InChIKey
PZRWNUWNXCYMMN-UHFFFAOYSA-N
Synonyms
4-Dodecyl-2,6-bis(trimethylstannyl)-4H-dithieno[3,2-b:2',3'-d]pyrrole
SCHEMBL29140073
4H-Dithieno[3,2-b:2',3'-d]pyrrole,4-dodecyl-2,6-bis(trimethylstannyl)-
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
11
Fraction Csp3
0.69
Rotatable bonds
13
H-bond acceptors
3
Molar refractivity
153
TPSA
4.93
LogP / Solubility
WLOGP
8.93
MLOGP
7.91
XLogP3
8.93
Consensus LogP
8.59
Log S (ESOL)
-9.04
Class (ESOL)
Insoluble
Log S (Ali)
-11.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.01
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)
-0.49
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
2.5
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