![CAS 2225708-89-2 4,9-Dibromo-2,7-di(2,5,8,11,14,17,20-heptaoxadocosan-22-yl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2225708-89-2.gif)
CAS RN: 2225708-89-2
4,9-Dibromo-2,7-di(2,5,8,11,14,17,20-heptaoxadocosan-22-yl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251003 | 50mg / 250mg / 500mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2225708-89-2
- Purity/Analytical Methods: >99.0%
2225708-89-2 / 2,9-dibromo-6,13-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
Basic Information
CAS
2225708-89-2
Multi CAS
No
Molecular Formula
C44H64Br2N2O18
Molecular Weight
1068.800000
Exact Mass
1068.250040
SMILES
COCCOCCOCCOCCOCCOCCOCCN1C(=O)C2=CC(=C3C4=C2C(=C(C=C4C(=O)N(C3=O)CCOCCOCCOCCOCCOCCOCCOC)Br)C1=O)Br
InChI
InChI=1S/C44H64Br2N2O18/c1-53-7-9-57-15-17-61-23-25-65-29-27-63-21-19-59-13-11-55-5-3-47-41(49)33-31-36(46)40-38-34(32-35(45)39(37(33)38)43(47)51)42(50)48(44(40)52)4-6-56-12-14-60-20-22-64-28-30-66-26-24-62-18-16-58-10-8-54-2/h31-32H,3-30H2,1-2H3
InChIKey
YRWUPVWYLUFOEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
66
Aromatic heavy atom count
10
Fraction Csp3
0.68
Rotatable bonds
42
H-bond acceptors
18
Molar refractivity
243.66
TPSA
203.98
LogP / Solubility
WLOGP
3.05
MLOGP
2.79
XLogP3
0.4
Consensus LogP
2.08
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-10.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.18
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)
-7.08
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
4.5
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