![CAS 2250187-16-5 10-[4-[4,6-Di(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-10H-spiro[acridine-9,9′-fluorene] (purified by sublimation) molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d5747-jpgcontextbwfzdgvyfhjvb3r8mzc2ndb8aw1hz2uvanblz3xoymuvagzhlzkwntk0odmymjiwndyvrdu3ndcuanbnfdgwodvmnjzkotawmdqyzdu4mzfkmmy0otc2nmzimtzhmgzizgvmzjkzodiyzjbimza2mdq1yjkym2yyyjdizgu.jpeg)
CAS RN: 2250187-16-5
10-[4-[4,6-Di(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-10H-spiro[acridine-9,9′-fluorene] (purified by sublimation)
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.20250228 | 50mg | In stock | Shanghai | Inquiry |
- Product code: ICTD5747
- Purity/Analytical Methods: >99.0%(HPLC)
2250187-16-5 / 10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
Basic Information
CAS
2250187-16-5
Multi CAS
No
Molecular Formula
C54H50N4
Molecular Weight
755.000000
Exact Mass
754.403548
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NC(=NC(=N4)C5=CC=C(C=C5)N6C7=CC=CC=C7C8(C9=CC=CC=C9C1=CC=CC=C18)C1=CC=CC=C16)C12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C54H50N4/c1-3-11-43-41(9-1)42-10-2-4-12-44(42)54(43)45-13-5-7-15-47(45)58(48-16-8-6-14-46(48)54)40-19-17-39(18-20-40)49-55-50(52-27-33-21-34(28-52)23-35(22-33)29-52)57-51(56-49)53-30-36-24-37(31-53)26-38(25-36)32-53/h1-20,33-38H,21-32H2
InChIKey
AAKKBFLVAAPDCF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
58
Aromatic heavy atom count
36
Fraction Csp3
0.39
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
230.51
TPSA
41.91
LogP / Solubility
WLOGP
12.62
MLOGP
11.17
XLogP3
13.5
Consensus LogP
12.43
Log S (ESOL)
-12.67
Class (ESOL)
Insoluble
Log S (Ali)
-14.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.52
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)
1.63
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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