[email protected]
CAS 1098102-95-4 4,8-Bis(n-octyloxy)-2,6-bis(trimethylstannyl)benzo[1,2-b:4,5-b’]dithiophene molecular structure lightbox
CAS RN: 1098102-95-4

4,8-Bis(n-octyloxy)-2,6-bis(trimethylstannyl)benzo[1,2-b:4,5-b’]dithiophene

Product Availability

Choose a grade to view its available package options.

7 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250308 100mg In stock Inquiry
Batchno.20260224 1g In stock Inquiry
Batchno.20251123 250mg In stock Inquiry
Batchno.20250109 50mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250221 100mg Out of stock Inquiry
Batchno.20250828 50mg Out of stock Inquiry
Batchno.20250812 50mg / 200mg Confirm by inquiry Shanghai Inquiry
  • Product code: ICTB4378
  • Purity/Analytical Methods: >95.0%(HPLC)
GET A QUOTE

1098102-95-4 / (4,8-dioctoxy-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl)-trimethylstannane

(4,8-Bis(octyloxy)benzo[1,2-b:4,5-b']dithiophene-2,6-diyl)bis(trimethylstannane) | 2,6-Bis(trimethyltin)-4,8-dioctyloxybenzo[1,2-b | 4,8-Bis(n-octyloxy)-2,6-bis(trimethylstannyl)benzo[1,2-b:4,5-b']dithiophene

Standard CAS: 1098102-95-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1098102-95-4
Multi CAS
Yes
Molecular Formula
C32H54O2S2Sn2
Molecular Weight
772.300000
Exact Mass
772.160330
SMILES
CCCCCCCCOC1=C2C=C(SC2=C(C3=C1SC(=C3)[Sn](C)(C)C)OCCCCCCCC)[Sn](C)(C)C
InChI
InChI=1S/C26H36O2S2.6CH3.2Sn/c1-3-5-7-9-11-13-17-27-23-21-15-19-30-26(21)24(22-16-20-29-25(22)23)28-18-14-12-10-8-6-4-2;;;;;;;;/h15-16H,3-14,17-18H2,1-2H3;6*1H3;;
InChIKey
CDHNVAGJGMNTLW-UHFFFAOYSA-N
Synonyms
(4,8-Bis(octyloxy)benzo[1,2-b:4,5-b']dithiophene-2,6-diyl)bis(trimethylstannane) 2,6-Bis(trimethyltin)-4,8-dioctyloxybenzo[1,2-b 4,8-Bis(n-octyloxy)-2,6-bis(trimethylstannyl)benzo[1,2-b:4,5-b']dithiophene (4,8-dioctoxy-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl)-trimethylstannane SCHEMBL15272373

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.69
Rotatable bonds
18
H-bond acceptors
4
Molar refractivity
180.91
TPSA
18.46

LogP / Solubility

WLOGP
10.68
MLOGP
9.47
XLogP3
10.68
Consensus LogP
10.28
Log S (ESOL)
-10.41
Class (ESOL)
Insoluble
Log S (Ali)
-13.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.71
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)
0.16

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
4

Customers Also Viewed

Get In Touch

Contact Us