![CAS 1459168-68-3 4,9-Dibromo-2,7-bis(2-hexyldecyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1459168-68-3.gif)
CAS RN: 1459168-68-3
4,9-Dibromo-2,7-bis(2-hexyldecyl)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 records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250716 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1459168-68-3
- Purity/Analytical Methods: >99.0%
1459168-68-3 / 2,9-dibromo-6,13-bis(2-hexyldecyl)-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
1459168-68-3
Multi CAS
No
Molecular Formula
C46H68Br2N2O4
Molecular Weight
872.800000
Exact Mass
872.352530
SMILES
CCCCCCCCC(CCCCCC)CN1C(=O)C2=CC(=C3C4=C2C(=C(C=C4C(=O)N(C3=O)CC(CCCCCC)CCCCCCCC)Br)C1=O)Br
InChI
InChI=1S/C46H68Br2N2O4/c1-5-9-13-17-19-23-27-33(25-21-15-11-7-3)31-49-43(51)35-29-38(48)42-40-36(30-37(47)41(39(35)40)45(49)53)44(52)50(46(42)54)32-34(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-30,33-34H,5-28,31-32H2,1-4H3
InChIKey
MBCCXMJGNFCYKE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
10
Fraction Csp3
0.7
Rotatable bonds
28
H-bond acceptors
4
Molar refractivity
230.57
TPSA
74.76
LogP / Solubility
WLOGP
14.23
MLOGP
12.6
XLogP3
17.4
Consensus LogP
14.74
Log S (ESOL)
-12.51
Class (ESOL)
Insoluble
Log S (Ali)
-16.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.51
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)
2.06
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
5.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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