![CAS 494227-36-0 (ALPHAR,ALPHAR)-1,1′-BIS[ALPHA-(DIMETHYLAMINO)BENZYL]-(S,S)-,2′-BIS[BIS[3,5-BIS(TRIFLUOROMETHYL)PHENYL]PHOSPHINO]FERROCENE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/494227-36-0.gif)
CAS RN: 494227-36-0
(ALPHAR,ALPHAR)-1,1′-BIS[ALPHA-(DIMETHYLAMINO)BENZYL]-(S,S)-,2′-BIS[BIS[3,5-BIS(TRIFLUOROMETHYL)PHENYL]PHOSPHINO]FERROCENE
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
- Product code: SSC-155688
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
494227-36-0 / (ALPHAR,ALPHAR)-1,1′-BIS[ALPHA-(DIMETHYLAMINO)BENZYL]-(S,S)-,2′-BIS[BIS[3,5-BIS(TRIFLUOROMETHYL)PHENYL]PHOSPHINO]FERROCENE
Basic Information
CAS
494227-36-0
Multi CAS
Yes
Molecular Formula
C60H42F24FEN2P2
Molecular Weight
1364.700000
Exact Mass
1364.178935
InChI
InChI=1S/2C30H21F12NP.Fe/c2*1-43(2)26(17-7-4-3-5-8-17)24-9-6-10-25(24)44(22-13-18(27(31,32)33)11-19(14-22)28(34,35)36)23-15-20(29(37,38)39)12-21(16-23)30(40,41)42;/h2*3-16,26H,1-2H3;/t2*26-;/m11./s1
InChIKey
PYLZWHGISWCHOW-PMIUFOJNSA-N
Computed Properties
Structural Parameters
Heavy atom count
89
Aromatic heavy atom count
36
Fraction Csp3
0.23
Rotatable bonds
12
H-bond acceptors
2
Molar refractivity
284.83
TPSA
6.48
LogP / Solubility
WLOGP
19.05
MLOGP
16.9
XLogP3
19.05
Consensus LogP
18.33
Log S (ESOL)
-19.81
Class (ESOL)
Insoluble
Log S (Ali)
-24.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.78
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)
2.48
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
7.5
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