![CAS 565184-33-0 (R)-(-)-1-[(R)-2-(2′-Diphenylphosphinophenyl)ferrocenyl]ethylbis(di-3,5-trifluoromethylphenyl)phosphine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/565184-33-0.gif)
CAS RN: 565184-33-0
(R)-(-)-1-[(R)-2-(2′-Diphenylphosphinophenyl)ferrocenyl]ethylbis(di-3,5-trifluoromethylphenyl)phosphine
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS565184-33-0
- Purity/Analytical Methods: >99.0%
565184-33-0 / bis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron
Basic Information
CAS
565184-33-0
Multi CAS
Yes
Molecular Formula
C46H42F12FEP2
Molecular Weight
940.600000
Exact Mass
940.191949
InChI
InChI=1S/C41H32F12P2.C5H10.Fe/c1-25(34-16-10-17-35(34)36-15-8-9-18-37(36)55(30-11-4-2-5-12-30)31-13-6-3-7-14-31)54(32-21-26(38(42,43)44)19-27(22-32)39(45,46)47)33-23-28(40(48,49)50)20-29(24-33)41(51,52)53;1-2-4-5-3-1;/h2-9,11-15,18-25,34-35H,10,16-17H2,1H3;1-5H2;
InChIKey
UGNFNGUNDBJCHZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
61
Aromatic heavy atom count
30
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
12
Molar refractivity
216.86
TPSA
0.0000
LogP / Solubility
WLOGP
13.87
MLOGP
12.3
XLogP3
13.87
Consensus LogP
13.35
Log S (ESOL)
-14.25
Class (ESOL)
Insoluble
Log S (Ali)
-17.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.25
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)
1.39
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
7.5
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