CAS 199684-47-4 [NH2Me2][(RuCl((R)-binap))2(μ-Cl)3] molecular structure

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CAS RN: 199684-47-4

[NH2Me2][(RuCl((R)-binap))2(μ-Cl)3]

Product Availability

Available package options are listed below.

1 package records1 with current stock

In stock only

Batch No.	Package	Availability	Warehouse	Inquiry
Batchno.20250228	200mg	In stock	Shanghai	Inquiry

Product code: ICTN1015

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199684-47-4 / bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);N-methylmethanamine;ruthenium;trichloronioruthenium(1-);chloride;hydrochloride

Standard CAS: 199684-47-4 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

199684-47-4

Multi CAS

Molecular Formula

C90H75Cl5NP4Ru2+

Molecular Weight

1673.900000

Exact Mass

1676.136080

SMILES

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-].[ClH+][Ru-]([ClH+])[ClH+].[Ru]

InChI

InChI=1S/2C44H32P2.C2H7N.5ClH.2Ru/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;1-3-2;;;;;;;/h2*1-32H;3H,1-2H3;5*1H;;/q;;;;;;;;;+2/p-1

InChIKey

NVDGOPZSESFSJS-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count

102

Aromatic heavy atom count

Fraction Csp3

0.02

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

435.02

TPSA

12.03

LogP / Solubility

WLOGP

14.81

MLOGP

13.21

XLogP3

14.81

Consensus LogP

14.28

Log S (ESOL)

-19.26

Class (ESOL)

Insoluble

Log S (Ali)

-23.98

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-24.51

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-2.42

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Egan

Muegge

Bioavailability score

0.17

Brenk alerts

Leadlikeness

Synthetic Accessibility

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

[NH2Me2][(RuCl((R)-binap))2(μ-Cl)3]

Product Availability

199684-47-4 / bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);N-methylmethanamine;ruthenium;trichloronioruthenium(1-);chloride;hydrochloride

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

Safety & Transport

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