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CAS 753470-95-0 5,5′-dibroMo-4,4′-didodecyl-2,2′-bithiophene molecular structure lightbox
CAS RN: 753470-95-0

5,5′-dibroMo-4,4′-didodecyl-2,2′-bithiophene

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250708 1g In stock Shanghai Inquiry
Batchno.20250806 250mg In stock Shanghai Inquiry
Batchno.20251114 5g Out of stock Inquiry
  • Product code: starshine_CAS753470-95-0
  • Purity/Analytical Methods: >99.0%
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753470-95-0 / 2-bromo-5-(5-bromo-4-dodecylthiophen-2-yl)-3-dodecylthiophene

Standard CAS: 753470-95-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
753470-95-0
Multi CAS
Yes
Molecular Formula
C32H52BR2S2
Molecular Weight
660.700000
Exact Mass
660.185670
InChI
InChI=1S/C32H52Br2S2/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-29(35-31(27)33)30-26-28(32(34)36-30)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKey
HTSYYLNTMSXYHZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
10
Fraction Csp3
0.75
Rotatable bonds
23
H-bond acceptors
2
Molar refractivity
174.13
TPSA
56.5000

LogP / Solubility

WLOGP
13.93
MLOGP
12.31
XLogP3
17.5
Consensus LogP
14.58
Log S (ESOL)
-11.4
Class (ESOL)
Insoluble
Log S (Ali)
-15.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.28
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)
3.14

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
4

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