![CAS 158052-18-7 (1S,2S)-N,N’-Bis[(R)-2-hydroxy-2′-phenyl-1,1′-binaphthyl-3-ylmethylene]-1,2-diphenylethylenediaminato Manganese(III) Acetate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b2409-jpgcontextbwfzdgvyfhjvb3r8ntqynjh8aw1hz2uvanblz3xozmivagnilzg5mjg4mjazmza1mjyvqji0mdkuanbnfgq4mdaxnjdkzwuzzwvmowqymty4ntfmmdcxmgi2m2iwmgzmmju5yzlimme3zdy2mzlmnjllyzu4zguwndg1nwq.jpeg)
CAS RN: 158052-18-7
(1S,2S)-N,N’-Bis[(R)-2-hydroxy-2′-phenyl-1,1′-binaphthyl-3-ylmethylene]-1,2-diphenylethylenediaminato Manganese(III) Acetate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260113 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTB2409
- Purity/Analytical Methods: >89.0%(T)
158052-18-7 / manganese(3+);3-[[(1S,2S)-2-[[3-oxido-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-olate;acetate
Basic Information
CAS
158052-18-7
Multi CAS
No
Molecular Formula
C70H49MnN2O4
Molecular Weight
1037.100000
Exact Mass
1036.307276
SMILES
CC(=O)[O-].C1=CC=C(C=C1)C2=C(C3=CC=CC=C3C=C2)C4=C(C(=CC5=CC=CC=C54)C=N[C@@H](C6=CC=CC=C6)[C@H](C7=CC=CC=C7)N=CC8=CC9=CC=CC=C9C(=C8[O-])C1=C(C=CC2=CC=CC=C21)C1=CC=CC=C1)[O-].[Mn+3]
InChI
InChI=1S/C68H48N2O2.C2H4O2.Mn/c71-67-53(41-51-31-15-19-35-57(51)63(67)61-55-33-17-13-25-47(55)37-39-59(61)45-21-5-1-6-22-45)43-69-65(49-27-9-3-10-28-49)66(50-29-11-4-12-30-50)70-44-54-42-52-32-16-20-36-58(52)64(68(54)72)62-56-34-18-14-26-48(56)38-40-60(62)46-23-7-2-8-24-46;1-2(3)4;/h1-44,65-66,71-72H;1H3,(H,3,4);/q;;+3/p-3/t65-,66-;;/m0../s1
InChIKey
KXEXRGSEABDUME-XKCBYAASSA-K
Computed Properties
Structural Parameters
Heavy atom count
77
Aromatic heavy atom count
64
Fraction Csp3
0.04
Rotatable bonds
11
H-bond acceptors
6
Molar refractivity
307.78
TPSA
110.97
LogP / Solubility
WLOGP
14.89
MLOGP
13.2
XLogP3
14.89
Consensus LogP
14.33
Log S (ESOL)
-15.54
Class (ESOL)
Insoluble
Log S (Ali)
-18.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.52
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
9.5
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