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CAS 106245-43-6 Dichloro[1,3-bis(diphenylphosphino)propane]iron(II) molecular structure lightbox
CAS RN: 106245-43-6

Dichloro[1,3-bis(diphenylphosphino)propane]iron(II)

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  • Product code: starshine_CAS106245-43-6
  • Purity/Analytical Methods: >99.0%
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106245-43-6 / dichloroiron;3-diphenylphosphaniumylpropyl(diphenyl)phosphanium

Standard CAS: 106245-43-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106245-43-6
Multi CAS
Yes
Molecular Formula
C27H28Cl2FeP2+2
Molecular Weight
541.200000
Exact Mass
540.039266
SMILES
C1=CC=C(C=C1)[PH+](CCC[PH+](C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.Cl[Fe]Cl
InChI
InChI=1S/C27H26P2.2ClH.Fe/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27;;;/h1-12,14-21H,13,22-23H2;2*1H;/q;;;+2
InChIKey
PUWOIOPXQBCXTD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
24
Fraction Csp3
0.11
Rotatable bonds
8
Molar refractivity
146.99
TPSA
0.0000

LogP / Solubility

WLOGP
6.48
MLOGP
5.75
XLogP3
6.48
Consensus LogP
6.24
Log S (ESOL)
-7.31
Class (ESOL)
Insoluble
Log S (Ali)
-8.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.52
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)
-1.42

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
3

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