CAS RN: 1808158-40-8
9,9′,9”-(5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,2,3-triyl) tris(9H-carbazole)
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.20260315 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1808158-40-8
- Purity/Analytical Methods: >99.0%
1808158-40-8 / 9-[2,3-di(carbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
Basic Information
CAS
1808158-40-8
Multi CAS
No
Molecular Formula
C57H36N6
Molecular Weight
804.900000
Exact Mass
804.300145
SMILES
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC(=C(C(=C3)N4C5=CC=CC=C5C6=CC=CC=C64)N7C8=CC=CC=C8C9=CC=CC=C97)N1C2=CC=CC=C2C2=CC=CC=C21)C1=CC=CC=C1
InChI
InChI=1S/C57H36N6/c1-3-19-37(20-4-1)55-58-56(38-21-5-2-6-22-38)60-57(59-55)39-35-52(61-46-29-13-7-23-40(46)41-24-8-14-30-47(41)61)54(63-50-33-17-11-27-44(50)45-28-12-18-34-51(45)63)53(36-39)62-48-31-15-9-25-42(48)43-26-10-16-32-49(43)62/h1-36H
InChIKey
AYCRBESYKFOFRH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
63
Aromatic heavy atom count
63
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
259.15
TPSA
53.46
LogP / Solubility
WLOGP
14.16
MLOGP
12.54
XLogP3
14.2
Consensus LogP
13.63
Log S (ESOL)
-14.1
Class (ESOL)
Insoluble
Log S (Ali)
-16.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.37
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.43
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9
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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