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CAS 1234499-56-9 4-(2-ethylhexyl)-2,6-bis(triMethylstannyl)-4H-dithieno[3,2-b:2′,3′-d]pyrrole molecular structure lightbox
CAS RN: 1234499-56-9

4-(2-ethylhexyl)-2,6-bis(triMethylstannyl)-4H-dithieno[3,2-b:2′,3′-d]pyrrole

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Batch No.PackageAvailabilityInquiry
Batchno.20250315 1g Out of stock Inquiry
  • Product code: starshine_CAS1234499-56-9
  • Purity/Analytical Methods: >99.0%
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1234499-56-9 / [7-(2-ethylhexyl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane

Standard CAS: 1234499-56-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1234499-56-9
Multi CAS
No
Molecular Formula
C22H37NS2Sn2
Molecular Weight
617.100000
Exact Mass
617.040550
SMILES
CCCCC(CC)CN1C2=C(C3=C1C=C(S3)[Sn](C)(C)C)SC(=C2)[Sn](C)(C)C
InChI
InChI=1S/C16H19NS2.6CH3.2Sn/c1-3-5-6-12(4-2)11-17-13-7-9-18-15(13)16-14(17)8-10-19-16;;;;;;;;/h7-8,12H,3-6,11H2,1-2H3;6*1H3;;
InChIKey
HMSHQNPANUATTG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
11
Fraction Csp3
0.64
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
134.46
TPSA
4.93

LogP / Solubility

WLOGP
7.22
MLOGP
6.41
XLogP3
7.22
Consensus LogP
6.95
Log S (ESOL)
-7.99
Class (ESOL)
Insoluble
Log S (Ali)
-9.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.63
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)
-1.36

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
3

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