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CAS 1402460-16-5 (4,8-bis(4,5-dihexylthiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl)bis(trimethylstannane) molecular structure lightbox
CAS RN: 1402460-16-5

(4,8-bis(4,5-dihexylthiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl)bis(trimethylstannane)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260309 50mg / 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1402460-16-5
  • Purity/Analytical Methods: >99.0%
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1402460-16-5 / [4,8-bis(4,5-dihexylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

Standard CAS: 1402460-16-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1402460-16-5
Multi CAS
No
Molecular Formula
C48H74S4Sn2
Molecular Weight
1016.800000
Exact Mass
1016.271150
SMILES
CCCCCCC1=C(SC(=C1)C2=C3C=C(SC3=C(C4=C2SC(=C4)[Sn](C)(C)C)C5=CC(=C(S5)CCCCCC)CCCCCC)[Sn](C)(C)C)CCCCCC
InChI
InChI=1S/C42H56S4.6CH3.2Sn/c1-5-9-13-17-21-31-29-37(45-35(31)23-19-15-11-7-3)39-33-25-27-44-42(33)40(34-26-28-43-41(34)39)38-30-32(22-18-14-10-6-2)36(46-38)24-20-16-12-8-4;;;;;;;;/h25-26,29-30H,5-24H2,1-4H3;6*1H3;;
InChIKey
CKODGNSPRUDGAP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
22
Fraction Csp3
0.62
Rotatable bonds
24
H-bond acceptors
4
Molar refractivity
261.18
TPSA
113.0000

LogP / Solubility

WLOGP
17.15
MLOGP
15.19
XLogP3
17.15
Consensus LogP
16.5
Log S (ESOL)
-15.67
Class (ESOL)
Insoluble
Log S (Ali)
-20.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-23.39
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)
3.26

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
5

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