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CAS 1420299-84-8 Chloro[(1,2,3,4,5,6-η)-2,2”,4,4”,6,6”-hexamethyl[1,1′:3′,1”-terphenyl]-2′-thiolato-κS][tris(4-fluorophenyl)phosphine-κP]ruthenium(II) molecular structure lightbox
CAS RN: 1420299-84-8

Chloro[(1,2,3,4,5,6-η)-2,2”,4,4”,6,6”-hexamethyl[1,1′:3′,1”-terphenyl]-2′-thiolato-κS][tris(4-fluorophenyl)phosphine-κP]ruthenium(II)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251211 10mg Out of stock 8-10 business days Inquiry
  • Product code: ICTC3328
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1420299-84-8 / 2,6-bis(2,4,6-trimethylphenyl)benzenethiolate;chlororuthenium(1+);tris(4-fluorophenyl)phosphane

Standard CAS: 1420299-84-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1420299-84-8
Multi CAS
No
Molecular Formula
C42H37ClF3PRuS
Molecular Weight
798.300000
Exact Mass
798.103762
SMILES
CC1=CC(=C(C(=C1)C)C2=C(C(=CC=C2)C3=C(C=C(C=C3C)C)C)[S-])C.C1=CC(=CC=C1F)P(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F.Cl[Ru+]
InChI
InChI=1S/C24H26S.C18H12F3P.ClH.Ru/c1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25)23-18(5)12-15(2)13-19(23)6;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;;/h7-13,25H,1-6H3;1-12H;1H;/q;;;+2/p-2
InChIKey
PCBRQBCMBTZBQC-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
36
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
202.24
TPSA
1.0000

LogP / Solubility

WLOGP
11.33
MLOGP
10.04
XLogP3
11.33
Consensus LogP
10.9
Log S (ESOL)
-12.14
Class (ESOL)
Insoluble
Log S (Ali)
-14.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.85
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)
0.45

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
5.5

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