![CAS 494227-37-1 (ALPHAR,ALPHAR)-1,1′-BIS[ALPHA-(DIMETHYLAMINO)BENZYL]-(S,S)-2,2′-BIS[BIS(4-METHOXY-3,5-DIMETHYLPHENYL)PHOSPHINO]FERROCENE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/494227-37-1.gif)
CAS RN: 494227-37-1
(ALPHAR,ALPHAR)-1,1′-BIS[ALPHA-(DIMETHYLAMINO)BENZYL]-(S,S)-2,2′-BIS[BIS(4-METHOXY-3,5-DIMETHYLPHENYL)PHOSPHINO]FERROCENE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS494227-37-1
- Purity/Analytical Methods: >99.0%
494227-37-1 / (ALPHAR,ALPHAR)-1,1′-BIS[ALPHA-(DIMETHYLAMINO)BENZYL]-(S,S)-2,2′-BIS[BIS(4-METHOXY-3,5-DIMETHYLPHENYL)PHOSPHINO]FERROCENE
Basic Information
CAS
494227-37-1
Multi CAS
Yes
Molecular Formula
C64H74FEN2O4P2
Molecular Weight
1053.100000
Exact Mass
1052.447318
InChI
InChI=1S/2C32H37NO2P.Fe/c2*1-21-17-26(18-22(2)31(21)34-7)36(27-19-23(3)32(35-8)24(4)20-27)29-16-12-15-28(29)30(33(5)6)25-13-10-9-11-14-25;/h2*9-20,30H,1-8H3;/t2*30-;/m11./s1
InChIKey
HEJIDMKBSDYNOY-LJXMUBMNSA-N
Computed Properties
Structural Parameters
Heavy atom count
73
Aromatic heavy atom count
36
Fraction Csp3
0.28
Rotatable bonds
16
H-bond acceptors
6
Molar refractivity
306.76
TPSA
43.4
LogP / Solubility
WLOGP
12.81
MLOGP
11.37
XLogP3
12.81
Consensus LogP
12.33
Log S (ESOL)
-13.75
Class (ESOL)
Insoluble
Log S (Ali)
-17.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.06
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)
-0.05
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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