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CAS 104413-90-3 (1,1′-Bis(diphenylphosphino)ferrocene)dichloroplatinum(II) molecular structure lightbox
CAS RN: 104413-90-3

(1,1′-Bis(diphenylphosphino)ferrocene)dichloroplatinum(II)

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260625 1g In stock Shanghai Inquiry
Batchno.20260528 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS104413-90-3
  • Purity/Analytical Methods: >99.0%
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104413-90-3 / cyclopenta-1,3-dien-1-yl(diphenyl)phosphane;cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;dichloroplatinum;iron(2+)

RefChem:391149 | (1,1'-Bis(diphenylphosphino)ferrocene)dichloroplatinum(II) | 635-461-2

Standard CAS: 104413-90-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104413-90-3
Multi CAS
Yes
Molecular Formula
C34H28Cl2FeP2Pt
Molecular Weight
820.400000
Exact Mass
819.004060
SMILES
[CH-]1C=CC(=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[CH-]1C=CC=C1P(C2=CC=CC=C2)C3=CC=CC=C3.Cl[Pt]Cl.[Fe+2]
InChI
InChI=1S/2C17H14P.2ClH.Fe.Pt/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;;/q2*-1;;;2*+2/p-2
InChIKey
PUPHKEOCQOWYKL-UHFFFAOYSA-L
Synonyms
RefChem:391149 (1,1'-Bis(diphenylphosphino)ferrocene)dichloroplatinum(II) 635-461-2 dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)platinum(II) Dichloro[1,1'-bis-(diphenylphosphino)-ferrocene]-platinum(II)

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
34
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
173.19
TPSA
0.0000

LogP / Solubility

WLOGP
7.7
MLOGP
6.85
XLogP3
7.7
Consensus LogP
7.42
Log S (ESOL)
-10.01
Class (ESOL)
Insoluble
Log S (Ali)
-11.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.1
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)
-2.26

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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