![CAS 941321-22-8 (3as,3’as,7as)-1,1′,3,3′-tetrabenzyl-2,2-dibromo-3a,3’a,4,4′,5,5′,6,6′,7,7′,7a,7’a-dodecahydro-2,2′-spirobi[cyclohexa[d]1,3-diaza-2-nickelacyclopentane] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/941321-22-8.gif)
CAS RN: 941321-22-8
(3as,3’as,7as)-1,1′,3,3′-tetrabenzyl-2,2-dibromo-3a,3’a,4,4′,5,5′,6,6′,7,7′,7a,7’a-dodecahydro-2,2′-spirobi[cyclohexa[d]1,3-diaza-2-nickelacyclopentane]
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.20251224 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS941321-22-8
- Purity/Analytical Methods: >99.0%
941321-22-8 / dibromonickel;bis(trans-(1S,2S)-1-N,2-N-dibenzylcyclohexane-1,2-diamine)
Basic Information
CAS
941321-22-8
Multi CAS
Yes
Molecular Formula
C40H52BR2N4NI
Molecular Weight
807.400000
Exact Mass
806.189170
InChI
InChI=1S/2C20H26N2.2BrH.Ni/c2*1-3-9-17(10-4-1)15-21-19-13-7-8-14-20(19)22-16-18-11-5-2-6-12-18;;;/h2*1-6,9-12,19-22H,7-8,13-16H2;2*1H;/q;;;;+2/p-2/t2*19-,20-;;;/m00.../s1
InChIKey
CENTUDXPINUWKT-UELNUFKPSA-L
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
24
Fraction Csp3
0.4
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
4
Molar refractivity
203.07
TPSA
48.12
LogP / Solubility
WLOGP
9.44
MLOGP
8.38
XLogP3
9.44
Consensus LogP
9.09
Log S (ESOL)
-10.38
Class (ESOL)
Insoluble
Log S (Ali)
-13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.19
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)
-0.94
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5
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