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CAS 1031262-76-6 Umicore M31 molecular structure lightbox
CAS RN: 1031262-76-6

Umicore M31

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  • Product code: starshine_CAS1031262-76-6
  • Purity/Analytical Methods: >99.0%
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1031262-76-6 / [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;2H-pyridin-2-ide

(1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene)dichloro(3-phenyl-1h-inden-1-ylidene)(pyridine)-ruthenium | [1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro(3-phenyl-1h-inden-1-ylidene)(pyridine)-ruthenium | RefChem:391347

Standard CAS: 1031262-76-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1031262-76-6
Multi CAS
Yes
Molecular Formula
C41H40Cl2N3Ru-
Molecular Weight
746.700000
Exact Mass
746.164269
SMILES
CC1=CC(=C(C(=C1)C)N2CCN(C2=[Ru](=C3C=C(C4=CC=CC=C43)C5=CC=CC=C5)(Cl)Cl)C6=C(C=C(C=C6C)C)C)C.C1=CC=N[C-]=C1
InChI
InChI=1S/C21H26N2.C15H10.C5H4N.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;1-2-4-6-5-3-1;;;/h9-12H,7-8H2,1-6H3;1-9,11H;1-4H;2*1H;/q;;-1;;;+2/p-2
InChIKey
YRYDLLLFIIYFGS-UHFFFAOYSA-L
Synonyms
(1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene)dichloro(3-phenyl-1h-inden-1-ylidene)(pyridine)-ruthenium [1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro(3-phenyl-1h-inden-1-ylidene)(pyridine)-ruthenium RefChem:391347 664-475-1 Dichloro(1,3-dimesitylimidazolidin-2-ylidene)(3-phenyl-1H-inden-1-ylidene)(pyridin-2-yl)ruthenate(II)

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
30
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
199.86
TPSA
19.37

LogP / Solubility

WLOGP
9.96
MLOGP
8.83
XLogP3
9.96
Consensus LogP
9.58
Log S (ESOL)
-11.02
Class (ESOL)
Insoluble
Log S (Ali)
-12.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.14
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)
-0.2

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
6

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312 (97.4%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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