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CAS 944451-14-3 [NH2Me2][(RuCl((S)-dm-segphos®))2(μ-Cl)3] molecular structure lightbox
CAS RN: 944451-14-3

[NH2Me2][(RuCl((S)-dm-segphos®))2(μ-Cl)3]

  • Product code: SSC-209288
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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: 1g
  • Available purity: ＞95%
  • 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 944451-14-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

944451-14-3 / bis([4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane);dimethylazanium;bis(ruthenium(2+));pentachloride

Standard CAS: 944451-14-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
944451-14-3
Multi CAS
Yes
Molecular Formula
C94H96CL5NO8P4RU2
Molecular Weight
1871.100000
Exact Mass
1874.263080
InChI
InChI=1S/2C46H44O4P2.C2H7N.5ClH.2Ru/c2*1-27-13-28(2)18-35(17-27)51(36-19-29(3)14-30(4)20-36)41-11-9-39-45(49-25-47-39)43(41)44-42(12-10-40-46(44)50-26-48-40)52(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38;1-3-2;;;;;;;/h2*9-24H,25-26H2,1-8H3;3H,1-2H3;5*1H;;/q;;;;;;;;2*+2/p-4
InChIKey
ICOHGSVVYSKYTD-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
114
Aromatic heavy atom count
72
Fraction Csp3
0.23
Rotatable bonds
14
H-bond acceptors
8
H-bond donors
1
Molar refractivity
452.64
TPSA
90.45

LogP / Solubility

WLOGP
1.41
MLOGP
1.44
XLogP3
1.41
Consensus LogP
1.42
Log S (ESOL)
-11.87
Class (ESOL)
Insoluble
Log S (Ali)
-15.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.68
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-13.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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