![CAS 1980037-96-4 10-(4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl)-10H-spiro[acridine-9,9′-fluorene] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1980037-96-4.gif)
CAS RN: 1980037-96-4
10-(4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl)-10H-spiro[acridine-9,9′-fluorene]
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1980037-96-4
- Purity/Analytical Methods: >99.0%
1980037-96-4 / 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[acridine-9,9'-fluorene]
Basic Information
CAS
1980037-96-4
Multi CAS
No
Molecular Formula
C46H30N4
Molecular Weight
638.800000
Exact Mass
638.247047
SMILES
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)N4C5=CC=CC=C5C6(C7=CC=CC=C7C8=CC=CC=C86)C9=CC=CC=C94)C1=CC=CC=C1
InChI
InChI=1S/C46H30N4/c1-3-15-31(16-4-1)43-47-44(32-17-5-2-6-18-32)49-45(48-43)33-27-29-34(30-28-33)50-41-25-13-11-23-39(41)46(40-24-12-14-26-42(40)50)37-21-9-7-19-35(37)36-20-8-10-22-38(36)46/h1-30H
InChIKey
VWCIQTDINBLQCY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
48
Fraction Csp3
0.02
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
201.68
TPSA
41.91
LogP / Solubility
WLOGP
11.02
MLOGP
9.75
XLogP3
11
Consensus LogP
10.59
Log S (ESOL)
-11.19
Class (ESOL)
Insoluble
Log S (Ali)
-12.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.44
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)
1.21
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5
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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