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CAS 894423-99-5 DICHLORO-(3-PHENYL-1H-INDEN-1-YLIDENE)BIS(ISOBUTYLPHOBANE)RUTHENIUM(II) molecular structure lightbox
CAS RN: 894423-99-5

DICHLORO-(3-PHENYL-1H-INDEN-1-YLIDENE)BIS(ISOBUTYLPHOBANE)RUTHENIUM(II)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260217 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS894423-99-5
  • Purity/Analytical Methods: >99.0%
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894423-99-5 / [4,16-bis(2-methylpropyl)-14-phenyl-4,16-diphosphoniaoctacyclo[15.3.3.35,9.112,15.01,16.02,13.03,10.04,9]heptacosa-2(13),3(10),11,14-tetraen-24-ylidene]-dichlororuthenium

Standard CAS: 894423-99-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
894423-99-5
Multi CAS
Yes
Molecular Formula
C39H50CL2P2RU+2
Molecular Weight
752.700000
Exact Mass
752.180821
InChI
InChI=1S/C15H10.2C12H23P.2ClH.Ru/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;2*1-10(2)9-13-11-5-3-6-12(13)8-4-7-11;;;/h1-9,11H;2*10-12H,3-9H2,1-2H3;2*1H;/q;;;;;+2/p-2
InChIKey
CCCYSKLUNSOBHP-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
5
Molar refractivity
193.94
TPSA
0.0000

LogP / Solubility

WLOGP
11.77
MLOGP
10.42
XLogP3
11.77
Consensus LogP
11.32
Log S (ESOL)
-11.79
Class (ESOL)
Insoluble
Log S (Ali)
-14.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.92
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.04

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
10

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