![CAS 2803456-23-5 2,2′,2”,2”’,2””,2””’,2”””,2”””’-((Ethene-1,1,2,2-tetrayltetrakis(benzene-4,1-diyl))tetrakis([1,1′:3′,1”-terphenyl]-5′,4,4”-triyl))octaacetonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2803456-23-5.gif)
CAS RN: 2803456-23-5
2,2′,2”,2”’,2””,2””’,2”””,2”””’-((Ethene-1,1,2,2-tetrayltetrakis(benzene-4,1-diyl))tetrakis([1,1′:3′,1”-terphenyl]-5′,4,4”-triyl))octaacetonitrile
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.20260227 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2803456-23-5
- Purity/Analytical Methods: >99.0%
2803456-23-5 / 2-[4-[3-[4-(cyanomethyl)phenyl]-5-[4-[1,2,2-tris[4-[3,5-bis[4-(cyanomethyl)phenyl]phenyl]phenyl]ethenyl]phenyl]phenyl]phenyl]acetonitrile
Basic Information
CAS
2803456-23-5
Multi CAS
No
Molecular Formula
C114H76N8
Molecular Weight
1557.900000
Exact Mass
1557.622649
InChI
InChI=1S/C114H76N8/c115-57-49-77-1-17-85(18-2-77)101-65-102(86-19-3-78(4-20-86)50-58-116)70-109(69-101)93-33-41-97(42-34-93)113(98-43-35-94(36-44-98)110-71-103(87-21-5-79(6-22-87)51-59-117)66-104(72-110)88-23-7-80(8-24-88)52-60-118)114(99-45-37-95(38-46-99)111-73-105(89-25-9-81(10-26-89)53-61-119)67-106(74-111)90-27-11-82(12-28-90)54-62-120)100-47-39-96(40-48-100)112-75-107(91-29-13-83(14-30-91)55-63-121)68-108(76-112)92-31-15-84(16-32-92)56-64-122/h1-48,65-76H,49-56H2
InChIKey
YUVOZQBRGWLFON-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
122
Aromatic heavy atom count
96
Fraction Csp3
0.07
Rotatable bonds
24
H-bond acceptors
8
Molar refractivity
490.55
TPSA
190.32
LogP / Solubility
WLOGP
27.23
MLOGP
24.12
XLogP3
24.7
Consensus LogP
25.35
Log S (ESOL)
-25.65
Class (ESOL)
Insoluble
Log S (Ali)
-31.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-35.26
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)
7.11
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
10
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