CAS RN: 1632459-72-3
DPP-C8C12-2Sn
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260222 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1632459-72-3
- Purity/Analytical Methods: >99.0%
1632459-72-3 / 2,5-bis(2-octyldodecyl)-1,4-bis(5-trimethylstannylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
Basic Information
CAS
1632459-72-3
Multi CAS
No
Molecular Formula
C60H104N2O2S2Sn2
Molecular Weight
1187.000000
Exact Mass
1186.557730
SMILES
CCCCCCCCCCC(CCCCCCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCCCCCC)CCCCCCCCCC)C3=CC=C(S3)[Sn](C)(C)C)C1=O)C4=CC=C(S4)[Sn](C)(C)C
InChI
InChI=1S/C54H86N2O2S2.6CH3.2Sn/c1-5-9-13-17-21-23-27-31-37-45(35-29-25-19-15-11-7-3)43-55-51(47-39-33-41-59-47)49-50(53(55)57)52(48-40-34-42-60-48)56(54(49)58)44-46(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2;;;;;;;;/h33-34,39-40,45-46H,5-32,35-38,43-44H2,1-4H3;6*1H3;;
InChIKey
XTNRYOIDJHBORO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
68
Aromatic heavy atom count
10
Fraction Csp3
0.77
Rotatable bonds
40
H-bond acceptors
4
Molar refractivity
309.28
TPSA
40.62
LogP / Solubility
WLOGP
18.5
MLOGP
16.4
XLogP3
18.5
Consensus LogP
17.8
Log S (ESOL)
-16.32
Class (ESOL)
Insoluble
Log S (Ali)
-22.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-27.53
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.18
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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