![CAS 1854066-56-0 (S)-1-[(R)-2-[Bis[4-(trifluoromethyl)phenyl]phosphino]ferroc enyl]ethylbis[4-(trifluoromethyl)phenyl]phosphine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1854066-56-0.gif)
CAS RN: 1854066-56-0
(S)-1-[(R)-2-[Bis[4-(trifluoromethyl)phenyl]phosphino]ferroc enyl]ethylbis[4-(trifluoromethyl)phenyl]phosphine
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1854066-56-0
- Purity/Analytical Methods: >99.0%
1854066-56-0 / [(1S)-1-[2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopentyl]ethyl]-bis[4-(trifluoromethyl)phenyl]phosphane;carbanide;cyclopentane;iron(2+)
Basic Information
CAS
1854066-56-0
Multi CAS
No
Molecular Formula
C42H44F12FeP2
Molecular Weight
894.600000
Exact Mass
894.207599
SMILES
[CH3-].[CH3-].C[C@@H](C1CCCC1P(C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F)P(C4=CC=C(C=C4)C(F)(F)F)C5=CC=C(C=C5)C(F)(F)F.C1CCCC1.[Fe+2]
InChI
InChI=1S/C35H28F12P2.C5H10.2CH3.Fe/c1-21(48(26-13-5-22(6-14-26)32(36,37)38)27-15-7-23(8-16-27)33(39,40)41)30-3-2-4-31(30)49(28-17-9-24(10-18-28)34(42,43)44)29-19-11-25(12-20-29)35(45,46)47;1-2-4-5-3-1;;;/h5-21,30-31H,2-4H2,1H3;1-5H2;2*1H3;/q;;2*-1;+2/t21-,30?,31?;;;;/m0..../s1
InChIKey
HGDJVRLUFXABPK-GQBCOIDRSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
24
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
14
Molar refractivity
204.66
TPSA
0.0000
LogP / Solubility
WLOGP
13.73
MLOGP
12.17
XLogP3
13.73
Consensus LogP
13.21
Log S (ESOL)
-13.89
Class (ESOL)
Insoluble
Log S (Ali)
-16.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.71
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.57
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
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