![CAS 166172-66-3 (S)-1-[(R)-2-Di-(3,5-bis(trifluoromethyl)phenyl)phosphino)-ferrocenyl]-ethyl-di-(3,5-xylyl)-phosphine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/166172-66-3.gif)
CAS RN: 166172-66-3
(S)-1-[(R)-2-Di-(3,5-bis(trifluoromethyl)phenyl)phosphino)-ferrocenyl]-ethyl-di-(3,5-xylyl)-phosphine
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: starshine_CAS166172-66-3
- Purity/Analytical Methods: >99.0%
166172-66-3 / [2-[(1R)-1-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylethyl]cyclopentyl]-bis(3,5-dimethylphenyl)phosphane;carbanide;cyclopentane;iron(2+)
Basic Information
CAS
166172-66-3
Multi CAS
No
Molecular Formula
C46H52F12FeP2
Molecular Weight
950.700000
Exact Mass
950.270199
SMILES
[CH3-].[CH3-].CC1=CC(=CC(=C1)P(C2CCCC2[C@@H](C)P(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC(=CC(=C5)C)C)C.C1CCCC1.[Fe+2]
InChI
InChI=1S/C39H36F12P2.C5H10.2CH3.Fe/c1-21-9-22(2)12-30(11-21)53(31-13-23(3)10-24(4)14-31)35-8-6-7-34(35)25(5)52(32-17-26(36(40,41)42)15-27(18-32)37(43,44)45)33-19-28(38(46,47)48)16-29(20-33)39(49,50)51;1-2-4-5-3-1;;;/h9-20,25,34-35H,6-8H2,1-5H3;1-5H2;2*1H3;/q;;2*-1;+2/t25-,34?,35?;;;;/m1..../s1
InChIKey
YKISQVDZVPGTKC-KUDHLDFLSA-N
Computed Properties
Structural Parameters
Heavy atom count
61
Aromatic heavy atom count
24
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
14
Molar refractivity
223.6
TPSA
0.0000
LogP / Solubility
WLOGP
14.97
MLOGP
13.26
XLogP3
14.97
Consensus LogP
14.4
Log S (ESOL)
-14.99
Class (ESOL)
Insoluble
Log S (Ali)
-18.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.1
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)
2.11
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
Customers Also Viewed
-
Pt-tetraphenyltetrabenzoporphyrin
- CAS RN: 166174-05-6
- Product Code: starshine_CAS166174-05-6
- Purity/Analytical method: >99.0%
-
-
-
(S)-3-(tert-Butoxycarbonylamino)butanoic acid ethyl ester
- CAS RN: 166194-56-5
- Product Code: SSC-072560
-
3-TERT-BUTOXYCARBONYLAMINO-3-PYRIDIN-3-YL-PROPIONIC ACID
- CAS RN: 166194-68-9
- Product Code: starshine_CAS166194-68-9
- Purity/Analytical method: >99.0%
-
1-[(2,6-Difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
- CAS RN: 166196-11-8
- Product Code: SSC-072562
![CAS 166176-45-0 6-CHLORO-IMIDAZO[1,2-B]PYRIDAZIN-3-AMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/166176-45-0.gif)
![CAS 166176-46-1 Imidazo[1,2-b]pyridazin-3-ylamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/166176-46-1.gif)
![CAS 166196-11-8 1-[(2,6-Difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/166196-11-8.gif)