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CAS 944451-12-1 Dimethylammoniumdichlorotri(μ-chloro)bis[(S)-(-)-2,2′-bis(diphenylphosphino)-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-binaphthyl]diruthenate(II)[NH2Me2][RuCl((S)-H8-binap)2(μ-Cl)3], reddish brown powder molecular structure lightbox
CAS RN: 944451-12-1

Dimethylammoniumdichlorotri(μ-chloro)bis[(S)-(-)-2,2′-bis(diphenylphosphino)-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-binaphthyl]diruthenate(II)[NH2Me2][RuCl((S)-H8-binap)2(μ-Cl)3], reddish brown powder

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250928 50mg Out of stock 8-10 business days Inquiry
  • Product code: LIND920323
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944451-12-1 / [1-(2-diphenylphosphanyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphane

Standard CAS: 944451-12-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
944451-12-1
Multi CAS
Yes
Molecular Formula
C44H40P2
Molecular Weight
630.700000
Exact Mass
630.260525
InChI
InChI=1S/C44H40P2/c1-5-19-35(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/h1-12,19-26,29-32H,13-18,27-28H2
InChIKey
ANSOKCGDSQQISA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
36
Fraction Csp3
0.18
Rotatable bonds
7
Molar refractivity
202.57
TPSA
0.0000

LogP / Solubility

WLOGP
8.63
MLOGP
7.64
XLogP3
11.7
Consensus LogP
9.32
Log S (ESOL)
-9.3
Class (ESOL)
Insoluble
Log S (Ali)
-10.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.76
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)
-0.44

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
6.5

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