![CAS 1309387-42-5 5-bromo-2,9-bis(1-pentylhexyl)-anthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-1,3,8,10(2H,9H)-tetrone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1309387-42-5.gif)
CAS RN: 1309387-42-5
5-bromo-2,9-bis(1-pentylhexyl)-anthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-1,3,8,10(2H,9H)-tetrone
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.20250705 | 100mg | In stock | Shanghai | Inquiry |
- Product code: SSC-037481
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1309387-42-5 / 11-bromo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
Basic Information
CAS
1309387-42-5
Multi CAS
No
Molecular Formula
C46H53BrN2O4
Molecular Weight
777.800000
Exact Mass
776.318870
SMILES
CCCCCC(CCCCC)N1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=C(C=C7C6=C(C=C5)C(=O)N(C7=O)C(CCCCC)CCCCC)Br)C1=O
InChI
InChI=1S/C46H53BrN2O4/c1-5-9-13-17-28(18-14-10-6-2)48-43(50)33-24-21-30-31-22-25-35-40-36(46(53)49(45(35)52)29(19-15-11-7-3)20-16-12-8-4)27-37(47)41(42(31)40)32-23-26-34(44(48)51)39(33)38(30)32/h21-29H,5-20H2,1-4H3
InChIKey
NMBZRUJXCUYRBN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
20
Fraction Csp3
0.48
Rotatable bonds
18
H-bond acceptors
4
Molar refractivity
220.5
TPSA
74.76
LogP / Solubility
WLOGP
12.75
MLOGP
11.29
XLogP3
13.9
Consensus LogP
12.65
Log S (ESOL)
-11.79
Class (ESOL)
Insoluble
Log S (Ali)
-15.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.46
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)
1.59
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
6
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