![CAS 1613389-30-2 (4,8-bis(5-((2-ethylhexyl)thio)thiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl)bis(trimethylstannane) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1613389-30-2.gif)
CAS RN: 1613389-30-2
(4,8-bis(5-((2-ethylhexyl)thio)thiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl)bis(trimethylstannane)
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.20250514 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1613389-30-2
- Purity/Analytical Methods: >99.0%
1613389-30-2 / [4,8-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
Basic Information
CAS
1613389-30-2
Multi CAS
No
Molecular Formula
C40H58S6Sn2
Molecular Weight
968.700000
Exact Mass
968.090090
SMILES
CCCCC(CC)CSC1=CC=C(S1)C2=C3C=C(SC3=C(C4=C2SC(=C4)[Sn](C)(C)C)C5=CC=C(S5)SCC(CC)CCCC)[Sn](C)(C)C
InChI
InChI=1S/C34H40S6.6CH3.2Sn/c1-5-9-11-23(7-3)21-37-29-15-13-27(39-29)31-25-17-19-36-34(25)32(26-18-20-35-33(26)31)28-14-16-30(40-28)38-22-24(8-4)12-10-6-2;;;;;;;;/h13-18,23-24H,5-12,21-22H2,1-4H3;6*1H3;;
InChIKey
NWVZZUBZUJKJNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
22
Fraction Csp3
0.55
Rotatable bonds
18
H-bond acceptors
6
Molar refractivity
237.85
TPSA
164.0000
LogP / Solubility
WLOGP
15.28
MLOGP
13.54
XLogP3
15.28
Consensus LogP
14.7
Log S (ESOL)
-14.62
Class (ESOL)
Insoluble
Log S (Ali)
-18.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.8
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)
2.22
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6
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