![CAS 1150112-42-7 Chloro[(R)-2,2′-bis(diphenylphosphino)-1,1′-binaphthyl][(1R,2R)-cyclohexane-1,2-diamine)]ruthenium(II)tetrafluoroborate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1150112-42-7.gif)
CAS RN: 1150112-42-7
Chloro[(R)-2,2′-bis(diphenylphosphino)-1,1′-binaphthyl][(1R,2R)-cyclohexane-1,2-diamine)]ruthenium(II)tetrafluoroborate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1150112-42-7
- Purity/Analytical Methods: >99.0%
1150112-42-7 / chlororuthenium(2+);cyclohexane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;trifluoroborane;fluoride
MFCD17018802 | C50H46BClF4N2P2Ru | (1R,2R)-cyclohexane-1,2-diamine;[1-(2-diphenylphosphanyl-1-naphthyl)-2-naphthyl]-diphenyl-phosphane;ruthenium(2+);chloride;tetrafluoroborate
Basic Information
CAS
1150112-42-7
Multi CAS
Yes
Molecular Formula
C50H46BClF4N2P2Ru+
Molecular Weight
960.200000
Exact Mass
960.189734
SMILES
B(F)(F)F.C1CCC(C(C1)N)N.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)P(C7=CC=CC=C7)C8=CC=CC=C8.[F-].Cl[Ru+2]
InChI
InChI=1S/C44H32P2.C6H14N2.BF3.ClH.FH.Ru/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;7-5-3-1-2-4-6(5)8;2-1(3)4;;;/h1-32H;5-6H,1-4,7-8H2;;2*1H;/q;;;;;+3/p-2
InChIKey
AEPDGXVVFKWBCO-UHFFFAOYSA-L
Synonyms
MFCD17018802
C50H46BClF4N2P2Ru
(1R,2R)-cyclohexane-1,2-diamine;[1-(2-diphenylphosphanyl-1-naphthyl)-2-naphthyl]-diphenyl-phosphane;ruthenium(2+);chloride;tetrafluoroborate
(1R,2R)-cyclohexane-1,2-diamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);chloride;tetrafluoroborate
Chloro[(R)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl][(1R,2R)-cyclohexane-1,2-diamine)ruthenium(II) tetrafluoroborate
Computed Properties
Structural Parameters
Heavy atom count
61
Aromatic heavy atom count
44
Fraction Csp3
0.12
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
253.65
TPSA
52.04
LogP / Solubility
WLOGP
7.96
MLOGP
7.1
XLogP3
7.96
Consensus LogP
7.67
Log S (ESOL)
-10.88
Class (ESOL)
Insoluble
Log S (Ali)
-13.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.35
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.92
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
8
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