![CAS 1353759-14-4 4,9-Dibromo-2,7-bis(2-hexyloctyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1353759-14-4.gif)
CAS RN: 1353759-14-4
4,9-Dibromo-2,7-bis(2-hexyloctyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1353759-14-4
- Purity/Analytical Methods: >99.0%
1353759-14-4 / 2,9-dibromo-6,13-bis(2-hexyloctyl)-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
1353759-14-4
Multi CAS
No
Molecular Formula
C42H60Br2N2O4
Molecular Weight
816.700000
Exact Mass
816.289930
SMILES
CCCCCCC(CCCCCC)CN1C(=O)C2=CC(=C3C4=C2C(=C(C=C4C(=O)N(C3=O)CC(CCCCCC)CCCCCC)Br)C1=O)Br
InChI
InChI=1S/C42H60Br2N2O4/c1-5-9-13-17-21-29(22-18-14-10-6-2)27-45-39(47)31-25-34(44)38-36-32(26-33(43)37(35(31)36)41(45)49)40(48)46(42(38)50)28-30(23-19-15-11-7-3)24-20-16-12-8-4/h25-26,29-30H,5-24,27-28H2,1-4H3
InChIKey
OJDLEPSVJYCTSB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
24
H-bond acceptors
4
Molar refractivity
212.1
TPSA
74.76
LogP / Solubility
WLOGP
12.67
MLOGP
11.22
XLogP3
15.3
Consensus LogP
13.06
Log S (ESOL)
-11.45
Class (ESOL)
Insoluble
Log S (Ali)
-15.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.37
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)
1.29
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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