![CAS 2049086-35-1 Chloro(4-cyanophenyl){(R)-1-[(S)-2-(dicyclohexylphosphino)ferrocenyl]ethyl (dicyclohexylphosphine)}nickel(II) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2049086-35-1.png)
CAS RN: 2049086-35-1
Chloro(4-cyanophenyl){(R)-1-[(S)-2-(dicyclohexylphosphino)ferrocenyl]ethyl (dicyclohexylphosphine)}nickel(II)
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251008 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2049086-35-1
- Purity/Analytical Methods: >99.0%
2049086-35-1 / benzonitrile;chloronickel;cyclopentane;dicyclohexyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopentyl)ethyl]phosphane;iron
Basic Information
CAS
2049086-35-1
Multi CAS
No
Molecular Formula
C43H70ClFeNNiP2-
Molecular Weight
813.000000
Exact Mass
811.337480
SMILES
C[C@H](C1CCCC1P(C2CCCCC2)C3CCCCC3)P(C4CCCCC4)C5CCCCC5.C1CCCC1.C1=CC(=CC=[C-]1)C#N.Cl[Ni].[Fe]
InChI
InChI=1S/C31H56P2.C7H4N.C5H10.ClH.Fe.Ni/c1-25(32(26-15-6-2-7-16-26)27-17-8-3-9-18-27)30-23-14-24-31(30)33(28-19-10-4-11-20-28)29-21-12-5-13-22-29;8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;;;/h25-31H,2-24H2,1H3;2-5H;1-5H2;1H;;/q;-1;;;;+1/p-1/t25-,30?,31?;;;;;/m1...../s1
InChIKey
ZZLLCGYSMDLEBP-BAEAESNCSA-M
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
6
Fraction Csp3
0.84
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
210.85
TPSA
23.79
LogP / Solubility
WLOGP
14.83
MLOGP
13.13
XLogP3
14.83
Consensus LogP
14.26
Log S (ESOL)
-13.85
Class (ESOL)
Insoluble
Log S (Ali)
-16.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.09
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.85
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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