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CAS 1482447-24-4 Benzo[1,2-b:4,5-b’]dithiophene, 2,6-dibroMo-4,8-bis[5-(2-ethylhexyl)-2-thienyl]- molecular structure lightbox
CAS RN: 1482447-24-4

Benzo[1,2-b:4,5-b’]dithiophene, 2,6-dibroMo-4,8-bis[5-(2-ethylhexyl)-2-thienyl]-

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Batchno.20250626 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1482447-24-4
  • Purity/Analytical Methods: >99.0%
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1482447-24-4 / 2,6-dibromo-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole

Standard CAS: 1482447-24-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1482447-24-4
Multi CAS
No
Molecular Formula
C34H40Br2S4
Molecular Weight
736.800000
Exact Mass
736.035910
SMILES
CCCCC(CC)CC1=CC=C(S1)C2=C3C=C(SC3=C(C4=C2SC(=C4)Br)C5=CC=C(S5)CC(CC)CCCC)Br
InChI
InChI=1S/C34H40Br2S4/c1-5-9-11-21(7-3)17-23-13-15-27(37-23)31-25-19-29(35)40-34(25)32(26-20-30(36)39-33(26)31)28-16-14-24(38-28)18-22(8-4)12-10-6-2/h13-16,19-22H,5-12,17-18H2,1-4H3
InChIKey
PVTZWLHMYPECNK-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
193.25
TPSA
113.0000

LogP / Solubility

WLOGP
14.62
MLOGP
12.93
XLogP3
16.3
Consensus LogP
14.62
Log S (ESOL)
-13.1
Class (ESOL)
Insoluble
Log S (Ali)
-16.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.26
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)
3.16

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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