![CAS 1217503-11-1 2,7-Dibromo-benzo[1,2-b:4,5-b]bis(4,4′-diethylhexyl-4H-silolo[3,2-b]thiophene) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1217503-11-1.gif)
CAS RN: 1217503-11-1
2,7-Dibromo-benzo[1,2-b:4,5-b]bis(4,4′-diethylhexyl-4H-silolo[3,2-b]thiophene)
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1217503-11-1
- Purity/Analytical Methods: >99.0%
1217503-11-1 / 6,15-dibromo-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithia-9,18-disilapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
Basic Information
CAS
1217503-11-1
Multi CAS
No
Molecular Formula
C46H72Br2S2Si2
Molecular Weight
905.200000
Exact Mass
904.296020
SMILES
CCCCC(CC)C[Si]1(C2=CC3=C(C=C2C4=C1C=C(S4)Br)[Si](C5=C3SC(=C5)Br)(CC(CC)CCCC)CC(CC)CCCC)CC(CC)CCCC
InChI
InChI=1S/C46H72Br2S2Si2/c1-9-17-21-33(13-5)29-51(30-34(14-6)22-18-10-2)39-25-38-40(26-37(39)45-41(51)27-43(47)49-45)52(31-35(15-7)23-19-11-3,32-36(16-8)24-20-12-4)42-28-44(48)50-46(38)42/h25-28,33-36H,9-24,29-32H2,1-8H3
InChIKey
QDLJMNQKJDVYLX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
16
Fraction Csp3
0.7
Rotatable bonds
24
H-bond acceptors
2
Molar refractivity
250.96
TPSA
56.5000
LogP / Solubility
WLOGP
15.29
MLOGP
13.54
XLogP3
15.29
Consensus LogP
14.71
Log S (ESOL)
-13.73
Class (ESOL)
Insoluble
Log S (Ali)
-18.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.11
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)
2.61
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
7
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