![CAS 1614253-96-1 4,9-Dibromo-2,7-bis(2-butyloctyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1614253-96-1.gif)
CAS RN: 1614253-96-1
4,9-Dibromo-2,7-bis(2-butyloctyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250421 | 200mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1614253-96-1
- Purity/Analytical Methods: >99.0%
1614253-96-1 / 2,9-dibromo-6,13-bis(2-butyloctyl)-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
1614253-96-1
Multi CAS
No
Molecular Formula
C38H52Br2N2O4
Molecular Weight
760.600000
Exact Mass
760.227330
SMILES
CCCCCCC(CCCC)CN1C(=O)C2=CC(=C3C4=C2C(=C(C=C4C(=O)N(C3=O)CC(CCCC)CCCCCC)Br)C1=O)Br
InChI
InChI=1S/C38H52Br2N2O4/c1-5-9-13-15-19-25(17-11-7-3)23-41-35(43)27-21-30(40)34-32-28(22-29(39)33(31(27)32)37(41)45)36(44)42(38(34)46)24-26(18-12-8-4)20-16-14-10-6-2/h21-22,25-26H,5-20,23-24H2,1-4H3
InChIKey
NGMRSRDSJKPEIM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
10
Fraction Csp3
0.63
Rotatable bonds
20
H-bond acceptors
4
Molar refractivity
193.63
TPSA
74.76
LogP / Solubility
WLOGP
11.11
MLOGP
9.84
XLogP3
13.1
Consensus LogP
11.35
Log S (ESOL)
-10.4
Class (ESOL)
Insoluble
Log S (Ali)
-13.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.23
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)
0.53
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
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