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CAS 1444200-40-1 [4,8-Bis[5-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl]bis(trimethylstannane) molecular structure lightbox
CAS RN: 1444200-40-1

[4,8-Bis[5-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl]bis(trimethylstannane)

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6 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityInquiry
Batchno.20260613 100mg In stock Inquiry
Batchno.20250813 200mg In stock Inquiry
Batchno.20250725 25mg In stock Inquiry
Batchno.20250923 500mg In stock Inquiry
Batch No.PackageAvailabilityInquiry
Batchno.20250604 100mg Out of stock Inquiry
Batchno.20250317 25mg Out of stock Inquiry
  • Product code: ICTB5768
  • Purity/Analytical Methods: >97.0%(HPLC)
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1444200-40-1 / [4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

Standard CAS: 1444200-40-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1444200-40-1
Multi CAS
No
Molecular Formula
C44H58S6Sn2
Molecular Weight
1016.800000
Exact Mass
1016.090090
SMILES
CCCCC(CC)CC1=CC2=C(S1)C=C(S2)C3=C4C=C(SC4=C(C5=C3SC(=C5)[Sn](C)(C)C)C6=CC7=C(S6)C=C(S7)CC(CC)CCCC)[Sn](C)(C)C
InChI
InChI=1S/C38H40S6.6CH3.2Sn/c1-5-9-11-23(7-3)17-25-19-29-31(41-25)21-33(43-29)35-27-13-15-40-38(27)36(28-14-16-39-37(28)35)34-22-32-30(44-34)20-26(42-32)18-24(8-4)12-10-6-2;;;;;;;;/h13-14,19-24H,5-12,17-18H2,1-4H3;6*1H3;;
InChIKey
OBJGKIDTANNASL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
28
Fraction Csp3
0.5
Rotatable bonds
16
H-bond acceptors
6
Molar refractivity
254.58
TPSA
169.0000

LogP / Solubility

WLOGP
16.61
MLOGP
14.72
XLogP3
16.61
Consensus LogP
15.98
Log S (ESOL)
-15.95
Class (ESOL)
Insoluble
Log S (Ali)
-19.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.98
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)
2.87

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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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