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CAS 124268-93-5 dibromo[1,1′-bis(diphenylphosphino)ferrocene]palladium(II) molecular structure lightbox
CAS RN: 124268-93-5

dibromo[1,1′-bis(diphenylphosphino)ferrocene]palladium(II)

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  • Product code: starshine_CAS124268-93-5
  • Purity/Analytical Methods: >99.0%
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124268-93-5 / dibromo[1,1′-bis(diphenylphosphino)ferrocene]palladium(II)

Standard CAS: 124268-93-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
124268-93-5
Multi CAS
No
Molecular Formula
C34H28Br2FeP2Pd
Molecular Weight
820.600000
Exact Mass
819.839670
SMILES
C1=CC=C(C=C1)P(C2=CC=CC=C2)[C]3[CH][CH][CH][CH]3.C1=CC=C(C=C1)P(C2=CC=CC=C2)[C]3[CH][CH][CH][CH]3.[Fe].Br[Pd]Br
InChI
InChI=1S/2C17H14P.2BrH.Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;;;;/h2*1-14H;2*1H;;/q;;;;;+2/p-2
InChIKey
ZHEJVWMCZVGKAJ-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
24
Rotatable bonds
6
Molar refractivity
176.88
TPSA
0.0000

LogP / Solubility

WLOGP
8.65
MLOGP
7.69
XLogP3
8.65
Consensus LogP
8.33
Log S (ESOL)
-10.43
Class (ESOL)
Insoluble
Log S (Ali)
-12.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.89
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)
-1.58

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
5.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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