![CAS 1119821-62-3 μ-Benzenebis[N,N’-(1,3-dimethyl-1,3-propanediylidene)bis(2,6-dichlorobenzenaminato)]dicopper(I),benzeneadduct,min.98% molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1119821-62-3.gif)
CAS RN: 1119821-62-3
μ-Benzenebis[N,N’-(1,3-dimethyl-1,3-propanediylidene)bis(2,6-dichlorobenzenaminato)]dicopper(I),benzeneadduct,min.98%
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260511 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS1119821-62-3
- Purity/Analytical Methods: >99.0%
1119821-62-3 / benzene;bis(2-N,4-N-bis(2,6-dichlorophenyl)pentane-2,4-diimine);copper
Basic Information
CAS
1119821-62-3
Multi CAS
Yes
Molecular Formula
C40H34Cl8Cu2N4
Molecular Weight
981.400000
Exact Mass
979.882463
SMILES
CC(=NC1=C(C=CC=C1Cl)Cl)CC(=NC2=C(C=CC=C2Cl)Cl)C.CC(=NC1=C(C=CC=C1Cl)Cl)CC(=NC2=C(C=CC=C2Cl)Cl)C.C1=CC=CC=C1.[Cu].[Cu]
InChI
InChI=1S/2C17H14Cl4N2.C6H6.2Cu/c2*1-10(22-16-12(18)5-3-6-13(16)19)9-11(2)23-17-14(20)7-4-8-15(17)21;1-2-4-6-5-3-1;;/h2*3-8H,9H2,1-2H3;1-6H;;
InChIKey
PCYIZGUZQYIYAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
30
Fraction Csp3
0.15
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
232.6
TPSA
49.44
LogP / Solubility
WLOGP
16.83
MLOGP
14.91
XLogP3
16.83
Consensus LogP
16.19
Log S (ESOL)
-16.41
Class (ESOL)
Insoluble
Log S (Ali)
-19.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.97
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)
3.24
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
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