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CAS RN: 1160106-14-8
2,6-Dibromo-4,4-di-n-octyldithieno[3,2-b:2′,3′-d]silole
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: ICTD4799
- Purity/Analytical Methods: >98.0%(GC)
1160106-14-8 / 4,10-dibromo-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
2,6-Dibromo-4,4-dioctyl-4H-silolo[3,2-b:4,5-b']dithiophene | MFCD26793508 | 4H-Silolo[3,2-b:4,5-b']dithiophene, 2,6-dibromo-4,4-dioctyl-
Basic Information
CAS
1160106-14-8
Multi CAS
No
Molecular Formula
C24H36Br2S2Si
Molecular Weight
576.600000
Exact Mass
576.037400
SMILES
CCCCCCCC[Si]1(C2=C(C3=C1C=C(S3)Br)SC(=C2)Br)CCCCCCCC
InChI
InChI=1S/C24H36Br2S2Si/c1-3-5-7-9-11-13-15-29(16-14-12-10-8-6-4-2)19-17-21(25)27-23(19)24-20(29)18-22(26)28-24/h17-18H,3-16H2,1-2H3
InChIKey
PVZQCRDPHHCCRP-UHFFFAOYSA-N
Synonyms
2,6-Dibromo-4,4-dioctyl-4H-silolo[3,2-b:4,5-b']dithiophene
MFCD26793508
4H-Silolo[3,2-b:4,5-b']dithiophene, 2,6-dibromo-4,4-dioctyl-
2,6-Dibromo-4,4-di-n-octyldithieno[3,2-b:2',3'-d]silole
4,10-dibromo-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
14
H-bond acceptors
2
Molar refractivity
144.42
TPSA
56.5000
LogP / Solubility
WLOGP
9.6
MLOGP
8.49
XLogP3
9.6
Consensus LogP
9.23
Log S (ESOL)
-8.79
Class (ESOL)
Insoluble
Log S (Ali)
-11.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.05
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)
0.58
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
2.5
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