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CAS 199541-17-8 [NH2Me2][(RuCl((S)-binap))2(μ-Cl)3] molecular structure lightbox
CAS RN: 199541-17-8

[NH2Me2][(RuCl((S)-binap))2(μ-Cl)3]

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250512 200mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: ICTN1016
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199541-17-8 / bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);bis(N-methylmethanamine);ruthenium;bis(trichloronioruthenium(1-));dichloride;dihydrochloride

Standard CAS: 199541-17-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
199541-17-8
Multi CAS
No
Molecular Formula
C92H86Cl10N2P4Ru4+2
Molecular Weight
2102.400000
Exact Mass
2104.876450
SMILES
CNC.CNC.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)P(C7=CC=CC=C7)C8=CC=CC=C8.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)P(C7=CC=CC=C7)C8=CC=CC=C8.Cl.Cl.[Cl-].[Cl-].[ClH+][Ru-]([ClH+])[ClH+].[ClH+][Ru-]([ClH+])[ClH+].[Ru].[Ru]
InChI
InChI=1S/2C44H32P2.2C2H7N.10ClH.4Ru/c2*1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;2*1-3-2;;;;;;;;;;;;;;/h2*1-32H;2*3H,1-2H3;10*1H;;;;/q;;;;;;;;;;;;;;;;2*+2/p-2
InChIKey
CNFSYPANFWGTFW-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
112
Aromatic heavy atom count
88
Fraction Csp3
0.04
Rotatable bonds
14
H-bond acceptors
2
H-bond donors
2
Molar refractivity
461.44
TPSA
24.06

LogP / Solubility

WLOGP
11.26
MLOGP
10.14
XLogP3
11.26
Consensus LogP
10.89
Log S (ESOL)
-19.63
Class (ESOL)
Insoluble
Log S (Ali)
-24.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.35
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)
-7.55

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H228 (100%): Flammable solid [Danger Flammable solids]
Precautionary Statement Codes
P210, P240, P241, P280, and P370+P378

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