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CAS 1271439-08-7 4,8-Bis(2-butyl-n-octyloxy)-2,6-bis(trimethylstannyl)benzo[1,2-b:4,5-b’]dithiophene molecular structure lightbox
CAS RN: 1271439-08-7

4,8-Bis(2-butyl-n-octyloxy)-2,6-bis(trimethylstannyl)benzo[1,2-b:4,5-b’]dithiophene

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4 package records3 with current stock2 grade groups
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Batchno.20260118 100mg Out of stock 5-7 business days Inquiry
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  • Product code: ICTB4685
  • Purity/Analytical Methods: >97.0%(HPLC)
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1271439-08-7 / [4,8-bis(2-butyloctoxy)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

Standard CAS: 1271439-08-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1271439-08-7
Multi CAS
No
Molecular Formula
C40H70O2S2Sn2
Molecular Weight
884.500000
Exact Mass
884.285530
SMILES
CCCCCCC(CCCC)COC1=C2C=C(SC2=C(C3=C1SC(=C3)[Sn](C)(C)C)OCC(CCCC)CCCCCC)[Sn](C)(C)C
InChI
InChI=1S/C34H52O2S2.6CH3.2Sn/c1-5-9-13-15-19-27(17-11-7-3)25-35-31-29-21-23-38-34(29)32(30-22-24-37-33(30)31)36-26-28(18-12-8-4)20-16-14-10-6-2;;;;;;;;/h21-22,27-28H,5-20,25-26H2,1-4H3;6*1H3;;
InChIKey
SWDLPBRTONKXQI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
24
H-bond acceptors
4
Molar refractivity
217.71
TPSA
18.46

LogP / Solubility

WLOGP
13.52
MLOGP
11.98
XLogP3
13.52
Consensus LogP
13.01
Log S (ESOL)
-12.45
Class (ESOL)
Insoluble
Log S (Ali)
-16.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.51
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)
1.48

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

Safety & Transport

Pictogram(s)
Acute Toxic Environmental Hazard
Signal
Danger
GHS Hazard Statements
H300+H310+H330 (100%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501

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