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CAS 228120-95-4 [RuCl(p-cymene)((S)-tolbinap)]Cl molecular structure lightbox
CAS RN: 228120-95-4

[RuCl(p-cymene)((S)-tolbinap)]Cl

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260228 1g Out of stock 5-7 business days Inquiry
Batchno.20260406 200mg In stock Shanghai Inquiry
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Batchno.20251208 100mg In stock Shanghai Inquiry
Batchno.20260208 1g In stock Shanghai Inquiry
Batchno.20250711 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: ICTR0149
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228120-95-4 / [1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride

Standard CAS: 228120-95-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
228120-95-4
Multi CAS
No
Molecular Formula
C58H54Cl2P2Ru
Molecular Weight
985.000000
Exact Mass
984.212121
SMILES
CC1=CC=C(C=C1)C(C)C.CC1=CC=C(C=C1)P(C2=CC=C(C=C2)C)C3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)P(C7=CC=C(C=C7)C)C8=CC=C(C=C8)C.[Cl-].Cl[Ru+]
InChI
InChI=1S/C48H40P2.C10H14.2ClH.Ru/c1-33-13-23-39(24-14-33)49(40-25-15-34(2)16-26-40)45-31-21-37-9-5-7-11-43(37)47(45)48-44-12-8-6-10-38(44)22-32-46(48)50(41-27-17-35(3)18-28-41)42-29-19-36(4)20-30-42;1-8(2)10-6-4-9(3)5-7-10;;;/h5-32H,1-4H3;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
InChIKey
BHIUOOHVIWKUTN-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
50
Fraction Csp3
0.14
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
274.37
TPSA
0.0000

LogP / Solubility

WLOGP
11.22
MLOGP
9.97
XLogP3
11.22
Consensus LogP
10.8
Log S (ESOL)
-13.07
Class (ESOL)
Insoluble
Log S (Ali)
-15.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.33
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)
-0.76

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
7

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