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CAS 847997-73-3 (ALPHAS,ALPHAS)-1,1′-BIS[ALPHA-(DIMETHYLAMINO)BENZYL]-(R,R)-2,2′-BIS[DI(3,5-XYLYL)PHOSPHINO]FERROCENE molecular structure lightbox
CAS RN: 847997-73-3

(ALPHAS,ALPHAS)-1,1′-BIS[ALPHA-(DIMETHYLAMINO)BENZYL]-(R,R)-2,2′-BIS[DI(3,5-XYLYL)PHOSPHINO]FERROCENE

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  • Product code: starshine_CAS847997-73-3
  • Purity/Analytical Methods: >99.0%
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847997-73-3 / (ALPHAS,ALPHAS)-1,1′-BIS[ALPHA-(DIMETHYLAMINO)BENZYL]-(R,R)-2,2′-BIS[DI(3,5-XYLYL)PHOSPHINO]FERROCENE

Standard CAS: 847997-73-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
847997-73-3
Multi CAS
Yes
Molecular Formula
C60H66FEN2P2
Molecular Weight
933.000000
Exact Mass
932.405060
InChI
InChI=1S/2C30H33NP.Fe/c2*1-21-15-22(2)18-26(17-21)32(27-19-23(3)16-24(4)20-27)29-14-10-13-28(29)30(31(5)6)25-11-8-7-9-12-25;/h2*7-20,30H,1-6H3;/t2*30-;/m00./s1
InChIKey
YUERARBCLXUXCP-RELFUISISA-N

Computed Properties

Structural Parameters

Heavy atom count
65
Aromatic heavy atom count
36
Fraction Csp3
0.23
Rotatable bonds
12
H-bond acceptors
2
Molar refractivity
282.71
TPSA
6.48

LogP / Solubility

WLOGP
13.37
MLOGP
11.85
XLogP3
13.37
Consensus LogP
12.86
Log S (ESOL)
-13.66
Class (ESOL)
Insoluble
Log S (Ali)
-16.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.26
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)
1.08

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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