CAS RN: 2668341-40-8
INDEX NAME NOT YET ASSIGNED
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250404 | 5mg / 25mg / 100mg / 500mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2668341-40-8
- Purity/Analytical Methods: >99.0%
2668341-40-8 / 2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
Basic Information
CAS
2668341-40-8
Multi CAS
No
Molecular Formula
C84H90F4N8O2S5
Molecular Weight
1480.000000
Exact Mass
1478.572643
SMILES
CCCCCCC(CC1=C(SC2=C1SC3=C2N(C4=C3C5=NSN=C5C6=C4N(C7=C6SC8=C7SC(=C8CC(CCCCCC)CCCC)/C=C/9\C(=O)C1=CC(=C(C=C1C9=C(C#N)C#N)F)F)CC(CCCC)CC)CC(CCCC)CC)/C=C/1\C(=O)C2=CC(=C(C=C2C1=C(C#N)C#N)F)F)CCCC
InChI
InChI=1S/C84H90F4N8O2S5/c1-9-17-23-25-31-49(29-21-13-5)33-57-65(39-59-67(51(41-89)42-90)53-35-61(85)63(87)37-55(53)77(59)97)99-83-75-81(101-79(57)83)69-71-72(94-103-93-71)70-74(73(69)95(75)45-47(15-7)27-19-11-3)96(46-48(16-8)28-20-12-4)76-82(70)102-80-58(34-50(30-22-14-6)32-26-24-18-10-2)66(100-84(76)80)40-60-68(52(43-91)44-92)54-36-62(86)64(88)38-56(54)78(60)98/h35-40,47-50H,9-34,45-46H2,1-8H3/b59-39-,60-40-
InChIKey
FEYTYIZASAKNCE-XHZAAJAGSA-N
Computed Properties
Structural Parameters
Heavy atom count
103
Aromatic heavy atom count
39
Fraction Csp3
0.48
Rotatable bonds
34
H-bond acceptors
15
Molar refractivity
421.13
TPSA
164.94
LogP / Solubility
WLOGP
26.25
MLOGP
23.25
XLogP3
27.4
Consensus LogP
25.63
Log S (ESOL)
-23.59
Class (ESOL)
Insoluble
Log S (Ali)
-30.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-35.15
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
6.89
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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