![CAS 2247825-00-7 Stannane, 1,1′-(4,4,9,9-tetrahexyl-4,9-dihydro-s-indaceno[1,2-b:5,6-b’]dithiophene-2,7-diyl)bis[1,1,1-trimethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2247825-00-7.gif)
CAS RN: 2247825-00-7
Stannane, 1,1′-(4,4,9,9-tetrahexyl-4,9-dihydro-s-indaceno[1,2-b:5,6-b’]dithiophene-2,7-diyl)bis[1,1,1-trimethyl-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260420 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2247825-00-7
- Purity/Analytical Methods: >99.0%
2247825-00-7 / trimethyl-(9,9,18,18-tetrahexyl-15-trimethylstannyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl)stannane
Basic Information
CAS
2247825-00-7
Multi CAS
No
Molecular Formula
C46H74S2Sn2
Molecular Weight
928.600000
Exact Mass
928.327000
SMILES
CCCCCCC1(C2=CC3=C(C=C2C4=C1C=C(S4)[Sn](C)(C)C)C(C5=C3SC(=C5)[Sn](C)(C)C)(CCCCCC)CCCCCC)CCCCCC
InChI
InChI=1S/C40H56S2.6CH3.2Sn/c1-5-9-13-17-23-39(24-18-14-10-6-2)33-21-27-41-37(33)31-30-36-32(29-35(31)39)38-34(22-28-42-38)40(36,25-19-15-11-7-3)26-20-16-12-8-4;;;;;;;;/h21-22,29-30H,5-20,23-26H2,1-4H3;6*1H3;;
InChIKey
GEVYLIJIOKYABS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
16
Fraction Csp3
0.7
Rotatable bonds
22
H-bond acceptors
2
Molar refractivity
235.62
TPSA
56.5000
LogP / Solubility
WLOGP
15.31
MLOGP
13.56
XLogP3
15.31
Consensus LogP
14.73
Log S (ESOL)
-14.03
Class (ESOL)
Insoluble
Log S (Ali)
-18.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.05
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)
2.49
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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