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CAS 1089687-06-8 4,4′-Bis(2-ethyl-hexyl)-5,5′-bis(triMethyltin)-dithieno[3,2-b:2,3-d]silole molecular structure lightbox
CAS RN: 1089687-06-8

4,4′-Bis(2-ethyl-hexyl)-5,5′-bis(triMethyltin)-dithieno[3,2-b:2,3-d]silole

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  • Product code: starshine_CAS1089687-06-8
  • Purity/Analytical Methods: >99.0%
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1089687-06-8 / [7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane

4,4'-Bis(2-ethylhexyl)-5,5'-bis(trimethyltin)-dithieno(3,2-b:2,3-d)silole | 4,4'-Bis(2-ethylhexyl)-5,5'-bis(trimethyltin)-dithieno[3,2-b:2,3-d]silole | RefChem:506552

Standard CAS: 1089687-06-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1089687-06-8
Multi CAS
Yes
Molecular Formula
C30H54S2SiSn2
Molecular Weight
744.400000
Exact Mass
744.147430
SMILES
CCCCC(CC)C[Si]1(C2=C(C3=C1C=C(S3)[Sn](C)(C)C)SC(=C2)[Sn](C)(C)C)CC(CC)CCCC
InChI
InChI=1S/C24H36S2Si.6CH3.2Sn/c1-5-9-11-19(7-3)17-27(18-20(8-4)12-10-6-2)21-13-15-25-23(21)24-22(27)14-16-26-24;;;;;;;;/h13-14,19-20H,5-12,17-18H2,1-4H3;6*1H3;;
InChIKey
KJEMHVQXPBRUNL-UHFFFAOYSA-N
Synonyms
4,4'-Bis(2-ethylhexyl)-5,5'-bis(trimethyltin)-dithieno(3,2-b:2,3-d)silole 4,4'-Bis(2-ethylhexyl)-5,5'-bis(trimethyltin)-dithieno[3,2-b:2,3-d]silole RefChem:506552 808-370-2 4H-Silolo[3,2-b:4,5-b']dithiophene, 4,4-bis(2-ethylhexyl)-2,6-bis(trimethylstannyl)-

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
10
Fraction Csp3
0.73
Rotatable bonds
14
H-bond acceptors
2
Molar refractivity
174.84
TPSA
56.5000

LogP / Solubility

WLOGP
8.88
MLOGP
7.88
XLogP3
8.88
Consensus LogP
8.55
Log S (ESOL)
-9.33
Class (ESOL)
Insoluble
Log S (Ali)
-12.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.55
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)
-0.96

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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