![CAS 1434174-52-3 (4,8-bis(5-octylthiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl)bis(trimethylstannane) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1434174-52-3.gif)
CAS RN: 1434174-52-3
(4,8-bis(5-octylthiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl)bis(trimethylstannane)
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1434174-52-3
- Purity/Analytical Methods: >99.0%
1434174-52-3 / [4,8-bis(5-octylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
Basic Information
CAS
1434174-52-3
Multi CAS
No
Molecular Formula
C40H58S4Sn2
Molecular Weight
904.600000
Exact Mass
904.145950
SMILES
CCCCCCCCC1=CC=C(S1)C2=C3C=C(SC3=C(C4=C2SC(=C4)[Sn](C)(C)C)C5=CC=C(S5)CCCCCCCC)[Sn](C)(C)C
InChI
InChI=1S/C34H40S4.6CH3.2Sn/c1-3-5-7-9-11-13-15-25-17-19-29(37-25)31-27-21-23-36-34(27)32(28-22-24-35-33(28)31)30-20-18-26(38-30)16-14-12-10-8-6-4-2;;;;;;;;/h17-22H,3-16H2,1-2H3;6*1H3;;
InChIKey
OINXNRLZVKRPIN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
22
Fraction Csp3
0.55
Rotatable bonds
18
H-bond acceptors
4
Molar refractivity
223.95
TPSA
113.0000
LogP / Solubility
WLOGP
14.47
MLOGP
12.82
XLogP3
14.47
Consensus LogP
13.92
Log S (ESOL)
-13.73
Class (ESOL)
Insoluble
Log S (Ali)
-17.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.71
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)
2.04
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
5
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