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CAS 1352642-37-5 4,8-Bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-bis(trimethylstannyl)benzo[1,2-b:4,5-b’]dithiophene molecular structure lightbox
CAS RN: 1352642-37-5

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

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16 package records16 with current stock5 grade groups
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Batchno.20251121 25mg / 100mg / 500mg Confirm by inquiry Shanghai Inquiry
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Batchno.20250604 100mg In stock Shanghai Inquiry
Batchno.20250506 1g In stock Shanghai, Wuhan, Chengdu Inquiry
Batchno.20250914 250mg In stock Shanghai, Shenzhen, Wuhan Inquiry
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Batchno.20250916 100mg In stock Shanghai Inquiry
Batchno.20250808 1g In stock Shanghai Inquiry
Batchno.20251221 250mg In stock Shanghai Inquiry
  • Product code: ICTB4437
  • Purity/Analytical Methods: >96.0%(HPLC)
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1352642-37-5 / [4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

Standard CAS: 1352642-37-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1352642-37-5
Multi CAS
No
Molecular Formula
C40H58S4Sn2
Molecular Weight
904.600000
Exact Mass
904.145950
SMILES
CCCCC(CC)CC1=CC=C(S1)C2=C3C=C(SC3=C(C4=C2SC(=C4)[Sn](C)(C)C)C5=CC=C(S5)CC(CC)CCCC)[Sn](C)(C)C
InChI
InChI=1S/C34H40S4.6CH3.2Sn/c1-5-9-11-23(7-3)21-25-13-15-29(37-25)31-27-17-19-36-34(27)32(28-18-20-35-33(28)31)30-16-14-26(38-30)22-24(8-4)12-10-6-2;;;;;;;;/h13-18,23-24H,5-12,21-22H2,1-4H3;6*1H3;;
InChIKey
OCFFMJYHZKHRKM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
22
Fraction Csp3
0.55
Rotatable bonds
16
H-bond acceptors
4
Molar refractivity
223.81
TPSA
113.0000

LogP / Solubility

WLOGP
14.18
MLOGP
12.56
XLogP3
14.18
Consensus LogP
13.64
Log S (ESOL)
-13.68
Class (ESOL)
Insoluble
Log S (Ali)
-17.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.23
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)
1.83

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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