![CAS 899811-43-9 1,1′-Bis{(S)-{(SP)-2-[(R)-1-(diMethylaMino)ethyl]ferrocenyl}phenylphosphino}ferrocene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/899811-43-9.gif)
CAS RN: 899811-43-9
1,1′-Bis{(S)-{(SP)-2-[(R)-1-(diMethylaMino)ethyl]ferrocenyl}phenylphosphino}ferrocene
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS899811-43-9
- Purity/Analytical Methods: >99.0%
899811-43-9 / bis(cyclopenta-1,3-diene);bis((1R)-1-[2-[cyclopenta-2,4-dien-1-yl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine);tris(iron(2+))
Basic Information
CAS
899811-43-9
Multi CAS
Yes
Molecular Formula
C50H54FE3N2P2
Molecular Weight
912.500000
Exact Mass
912.181030
InChI
InChI=1S/2C20H22NP.2C5H5.3Fe/c2*1-16(21(2)3)19-14-9-15-20(19)22(18-12-7-8-13-18)17-10-5-4-6-11-17;2*1-2-4-5-3-1;;;/h2*4-16H,1-3H3;2*1-5H;;;/q2*-2;2*-1;3*+2/t2*16-,22?;;;;;/m11...../s1
InChIKey
HZMMBYQKINSWIT-KATBJRPZSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
42
Fraction Csp3
0.16
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
240.94
TPSA
6.48
LogP / Solubility
WLOGP
9.81
MLOGP
8.72
XLogP3
9.81
Consensus LogP
9.45
Log S (ESOL)
-11.57
Class (ESOL)
Insoluble
Log S (Ali)
-14.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.94
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)
-1.32
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
8.5
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