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CAS 1307899-54-2 (4,8-Bis(2-(3,5-didecyl)thiophene)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl)bis(trimethylstannane) molecular structure lightbox
CAS RN: 1307899-54-2

(4,8-Bis(2-(3,5-didecyl)thiophene)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl)bis(trimethylstannane)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250202 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1307899-54-2
  • Purity/Analytical Methods: >99.0%
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1307899-54-2 / [4,8-bis(4,5-didecylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

Standard CAS: 1307899-54-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1307899-54-2
Multi CAS
No
Molecular Formula
C64H106S4Sn2
Molecular Weight
1241.200000
Exact Mass
1240.521550
SMILES
CCCCCCCCCCC1=C(SC(=C1)C2=C3C=C(SC3=C(C4=C2SC(=C4)[Sn](C)(C)C)C5=CC(=C(S5)CCCCCCCCCC)CCCCCCCCCC)[Sn](C)(C)C)CCCCCCCCCC
InChI
InChI=1S/C58H88S4.6CH3.2Sn/c1-5-9-13-17-21-25-29-33-37-47-45-53(61-51(47)39-35-31-27-23-19-15-11-7-3)55-49-41-43-60-58(49)56(50-42-44-59-57(50)55)54-46-48(38-34-30-26-22-18-14-10-6-2)52(62-54)40-36-32-28-24-20-16-12-8-4;;;;;;;;/h41-42,45-46H,5-40H2,1-4H3;6*1H3;;
InChIKey
NNDCNTOUIHEUEU-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
335.05
TPSA
113.0000

LogP / Solubility

WLOGP
23.4
MLOGP
20.71
XLogP3
23.4
Consensus LogP
22.5
Log S (ESOL)
-19.87
Class (ESOL)
Insoluble
Log S (Ali)
-26.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-31.95
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)
6.32

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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