![CAS 494227-35-9 (ALPHAR,ALPHAR)-1,1′-BIS[ALPHA-(DIMETHYLAMINO)BENZYL]-(S,S)-2,2′-BIS(DICYCLOHEXYLPHOSPHINO)FERROCENE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/494227-35-9.gif)
CAS RN: 494227-35-9
(ALPHAR,ALPHAR)-1,1′-BIS[ALPHA-(DIMETHYLAMINO)BENZYL]-(S,S)-2,2′-BIS(DICYCLOHEXYLPHOSPHINO)FERROCENE
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock1 grade group
- Product code: starshine_CAS494227-35-9
- Purity/Analytical Methods: >99.0%
494227-35-9 / (1R)-1-(5-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethyl-1-phenylmethanamine;(1R)-1-(5-dicyclohexylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethyl-1-phenylmethanamine;iron(4+)
Basic Information
CAS
494227-35-9
Multi CAS
Yes
Molecular Formula
C52H72FEN2P2
Molecular Weight
842.900000
Exact Mass
842.452010
InChI
InChI=1S/2C26H37NP.Fe/c2*1-27(2)26(21-13-6-3-7-14-21)24-19-12-20-25(24)28(22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h2*3,6-7,12-14,19-20,22-23,26H,4-5,8-11,15-18H2,1-2H3;/t2*26-;/m11./s1
InChIKey
OMHGSRQJSWIMDO-PMIUFOJNSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
22
Fraction Csp3
0.58
Rotatable bonds
12
H-bond acceptors
2
Molar refractivity
246.29
TPSA
6.48
LogP / Solubility
WLOGP
13.26
MLOGP
11.74
XLogP3
13.26
Consensus LogP
12.75
Log S (ESOL)
-12.91
Class (ESOL)
Insoluble
Log S (Ali)
-16.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.58
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)
1.55
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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