CAS RN: 2041283-06-9
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260420 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS2041283-06-9
- Purity/Analytical Methods: >99.0%
2041283-06-9 / (5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)-4-hexylthiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
Basic Information
CAS
2041283-06-9
Multi CAS
No
Molecular Formula
C114H152N2O2S14
Molecular Weight
2031.400000
Exact Mass
2029.797733
SMILES
CCCCCCC1=C(SC(=C1)C2=C3C=C(SC3=C(C4=C2SC(=C4)C5=CC(=C(S5)C6=CC(=C(S6)C7=CC=C(S7)/C=C/8\C(=O)N(C(=S)S8)CCCCCC)CCCCCC)CCCCCC)C9=CC(=C(S9)CC(CC)CCCC)CCCCCC)C1=CC(=C(S1)C1=CC(=C(S1)C1=CC=C(S1)/C=C\1/C(=O)N(C(=S)S1)CCCCCC)CCCCCC)CCCCCC)CC(CC)CCCC
InChI
InChI=1S/C114H152N2O2S14/c1-13-25-35-43-53-79-67-97(123-91(79)65-77(23-11)51-33-21-9)103-87-75-95(93-69-81(55-45-37-27-15-3)107(125-93)99-71-83(57-47-39-29-17-5)105(129-99)89-61-59-85(121-89)73-101-111(117)115(113(119)131-101)63-49-41-31-19-7)128-110(87)104(98-68-80(54-44-36-26-14-2)92(124-98)66-78(24-12)52-34-22-10)88-76-96(127-109(88)103)94-70-82(56-46-38-28-16-4)108(126-94)100-72-84(58-48-40-30-18-6)106(130-100)90-62-60-86(122-90)74-102-112(118)116(114(120)132-102)64-50-42-32-20-8/h59-62,67-78H,13-58,63-66H2,1-12H3/b101-73-,102-74+
InChIKey
HWLMQHDOZLNQAF-SQZFZEHQSA-N
Computed Properties
Structural Parameters
Heavy atom count
132
Aromatic heavy atom count
52
Fraction Csp3
0.56
Rotatable bonds
62
H-bond acceptors
16
Molar refractivity
612.85
TPSA
40.62
LogP / Solubility
WLOGP
41.76
MLOGP
36.97
XLogP3
47.1
Consensus LogP
41.94
Log S (ESOL)
-34.94
Class (ESOL)
Insoluble
Log S (Ali)
-46.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-54.97
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)
14.54
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
10
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