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CAS 944451-32-5 [RuCl(p-cymene)((R)-dtbm-segphos®)]Cl molecular structure lightbox
CAS RN: 944451-32-5

[RuCl(p-cymene)((R)-dtbm-segphos®)]Cl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251015 200mg Out of stock 5-7 business days Inquiry
  • Product code: ICTR0158
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944451-32-5 / [4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane;dichlororuthenium;1-methyl-4-propan-2-ylbenzene

Standard CAS: 944451-32-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
944451-32-5
Multi CAS
Yes
Molecular Formula
C84H114CL2O8P2RU
Molecular Weight
1485.700000
Exact Mass
1484.640940
InChI
InChI=1S/C74H100O8P2.C10H14.2ClH.Ru/c1-67(2,3)47-33-43(34-48(61(47)75-25)68(4,5)6)83(44-35-49(69(7,8)9)62(76-26)50(36-44)70(10,11)12)57-31-29-55-65(81-41-79-55)59(57)60-58(32-30-56-66(60)82-42-80-56)84(45-37-51(71(13,14)15)63(77-27)52(38-45)72(16,17)18)46-39-53(73(19,20)21)64(78-28)54(40-46)74(22,23)24;1-8(2)10-6-4-9(3)5-7-10;;;/h29-40H,41-42H2,1-28H3;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
InChIKey
MYYXUILRYSITRR-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
97
Aromatic heavy atom count
42
Fraction Csp3
0.5
Rotatable bonds
12
H-bond acceptors
8
Molar refractivity
414.32
TPSA
73.84

LogP / Solubility

WLOGP
21.24
MLOGP
18.84
XLogP3
21.24
Consensus LogP
20.44
Log S (ESOL)
-21.96
Class (ESOL)
Insoluble
Log S (Ali)
-27.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-28.38
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)
3.29

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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