![CAS 1089687-05-7 2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-silolo[3,2-b:4,5-b’]dithiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1089687-05-7.gif)
CAS RN: 1089687-05-7
2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-silolo[3,2-b:4,5-b’]dithiophene
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS1089687-05-7
- Purity/Analytical Methods: >99.0%
1089687-05-7 / 4,10-dibromo-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
2,6-dibromo-4,4-bis(2-ethylhexyl)-4H-Silolo[3,2-b:4,5-b']dithiophene | C24H36Br2S2Si | 2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-silolo[3,2-b
Basic Information
CAS
1089687-05-7
Multi CAS
Yes
Molecular Formula
C24H36Br2S2Si
Molecular Weight
576.600000
Exact Mass
576.037400
SMILES
CCCCC(CC)C[Si]1(C2=C(C3=C1C=C(S3)Br)SC(=C2)Br)CC(CC)CCCC
InChI
InChI=1S/C24H36Br2S2Si/c1-5-9-11-17(7-3)15-29(16-18(8-4)12-10-6-2)19-13-21(25)27-23(19)24-20(29)14-22(26)28-24/h13-14,17-18H,5-12,15-16H2,1-4H3
InChIKey
CMMVJTQAECTXDZ-UHFFFAOYSA-N
Synonyms
2,6-dibromo-4,4-bis(2-ethylhexyl)-4H-Silolo[3,2-b:4,5-b']dithiophene
C24H36Br2S2Si
2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-silolo[3,2-b
4,10-dibromo-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
2,6-Dibromo-4,4-bis(2-ethylhexyl)-4H-silolo[3,2-b:4,5-b']dithiophene
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
12
H-bond acceptors
2
Molar refractivity
144.28
TPSA
56.5000
LogP / Solubility
WLOGP
9.31
MLOGP
8.24
XLogP3
9.31
Consensus LogP
8.95
Log S (ESOL)
-8.74
Class (ESOL)
Insoluble
Log S (Ali)
-11.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.58
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)
0.37
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
3.5
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