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CAS 220114-03-4 RuCl2[(S)-xylbinap][(S,S)-dpen] molecular structure lightbox
CAS RN: 220114-03-4

RuCl2[(S)-xylbinap][(S,S)-dpen]

Product Availability

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3 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251213 200mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260405 1g Out of stock Inquiry
Batchno.20250119 250mg In stock Shanghai Inquiry
  • Product code: SSC-105878
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 220114-03-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Shanghai Inquiry

220114-03-4 / [1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;dichlororuthenium;(1S,2S)-1,2-diphenylethane-1,2-diamine

Standard CAS: 220114-03-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220114-03-4
Multi CAS
No
Molecular Formula
C66H64Cl2N2P2Ru
Molecular Weight
1119.100000
Exact Mass
1118.296520
SMILES
CC1=CC(=CC(=C1)P(C2=C(C3=CC=CC=C3C=C2)C4=C(C=CC5=CC=CC=C54)P(C6=CC(=CC(=C6)C)C)C7=CC(=CC(=C7)C)C)C8=CC(=CC(=C8)C)C)C.C1=CC=C(C=C1)[C@@H]([C@H](C2=CC=CC=C2)N)N.Cl[Ru]Cl
InChI
InChI=1S/C52H48P2.C14H16N2.2ClH.Ru/c1-33-21-34(2)26-43(25-33)53(44-27-35(3)22-36(4)28-44)49-19-17-41-13-9-11-15-47(41)51(49)52-48-16-12-10-14-42(48)18-20-50(52)54(45-29-37(5)23-38(6)30-45)46-31-39(7)24-40(8)32-46;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;;/h9-32H,1-8H3;1-10,13-14H,15-16H2;2*1H;/q;;;;+2/p-2/t;13-,14-;;;/m.0.../s1
InChIKey
HYMSONXJNGZZBM-LISIALKWSA-L

Computed Properties

Structural Parameters

Heavy atom count
73
Aromatic heavy atom count
56
Fraction Csp3
0.15
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
2
Molar refractivity
320.64
TPSA
52.04

LogP / Solubility

WLOGP
15.41
MLOGP
13.67
XLogP3
15.41
Consensus LogP
14.83
Log S (ESOL)
-16.39
Class (ESOL)
Insoluble
Log S (Ali)
-19.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.92
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)
1.39

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
8.5

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