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CAS 2237223-05-9 4,8-bis(4-chloro-5-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene molecular structure lightbox
CAS RN: 2237223-05-9

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

  • Product code: SSC-109080
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2237223-05-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2237223-05-9 / 4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole

Standard CAS: 2237223-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2237223-05-9
Multi CAS
No
Molecular Formula
C34H40Cl2S4
Molecular Weight
647.900000
Exact Mass
646.138991
SMILES
CCCCC(CC)CC1=C(C=C(S1)C2=C3C=CSC3=C(C4=C2SC=C4)C5=CC(=C(S5)CC(CC)CCCC)Cl)Cl
InChI
InChI=1S/C34H40Cl2S4/c1-5-9-11-21(7-3)17-27-25(35)19-29(39-27)31-23-13-15-38-34(23)32(24-14-16-37-33(24)31)30-20-26(36)28(40-30)18-22(8-4)12-10-6-2/h13-16,19-22H,5-12,17-18H2,1-4H3
InChIKey
UYRJYMCNROUHNK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
22
Fraction Csp3
0.47
Rotatable bonds
14
H-bond acceptors
4
Molar refractivity
187.87
TPSA
113.0000

LogP / Solubility

WLOGP
14.4
MLOGP
12.72
XLogP3
15.5
Consensus LogP
14.21
Log S (ESOL)
-12.41
Class (ESOL)
Insoluble
Log S (Ali)
-15.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.5
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)
3.55

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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