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CAS 1709838-53-8 Stannane, 1,1′-[4,8-bis[5-(2-octyldodecyl)-2-thienyl]benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl]bis[1,1,1-trimethyl- molecular structure lightbox
CAS RN: 1709838-53-8

Stannane, 1,1′-[4,8-bis[5-(2-octyldodecyl)-2-thienyl]benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl]bis[1,1,1-trimethyl-

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  • Product code: starshine_CAS1709838-53-8
  • Purity/Analytical Methods: >99.0%
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1709838-53-8 / [4,8-bis[5-(2-octyldodecyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

Standard CAS: 1709838-53-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1709838-53-8
Multi CAS
No
Molecular Formula
C64H106S4Sn2
Molecular Weight
1241.200000
Exact Mass
1240.521550
SMILES
CCCCCCCCCCC(CCCCCCCC)CC1=CC=C(S1)C2=C3C=C(SC3=C(C4=C2SC(=C4)[Sn](C)(C)C)C5=CC=C(S5)CC(CCCCCCCC)CCCCCCCCCC)[Sn](C)(C)C
InChI
InChI=1S/C58H88S4.6CH3.2Sn/c1-5-9-13-17-21-23-27-31-35-47(33-29-25-19-15-11-7-3)45-49-37-39-53(61-49)55-51-41-43-60-58(51)56(52-42-44-59-57(52)55)54-40-38-50(62-54)46-48(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2;;;;;;;;/h37-42,47-48H,5-36,45-46H2,1-4H3;6*1H3;;
InChIKey
SVKKLPQCVLAZDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
70
Aromatic heavy atom count
22
Fraction Csp3
0.72
Rotatable bonds
40
H-bond acceptors
4
Molar refractivity
334.62
TPSA
113.0000

LogP / Solubility

WLOGP
23.54
MLOGP
20.84
XLogP3
23.54
Consensus LogP
22.64
Log S (ESOL)
-19.96
Class (ESOL)
Insoluble
Log S (Ali)
-26.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-32.07
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)
6.42

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
6

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