![CAS 1467776-41-5 5,10-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-c:5,6-c’]bis([1,2,5]thiadiazole) molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5470-jpgcontextbwfzdgvyfhjvb3r8mzy5ndf8aw1hz2uvanblz3xonmivagy1lzg5mjkymdi5otuymzavqju0nzauanbnfdq2mjyxnty4yzg0mgzjotqwotg1zge4ntg2njdlmdg4mjg3owq5ywmwnwvhn2zjzgy3y2jjndexzwq5odq0yty.jpeg)
CAS RN: 1467776-41-5
5,10-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-c:5,6-c’]bis([1,2,5]thiadiazole)
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: ICTB5470
- Purity/Analytical Methods: >98.0%(HPLC)
1467776-41-5 / 5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole
Basic Information
CAS
1467776-41-5
Multi CAS
No
Molecular Formula
C22H26B2N4O4S2
Molecular Weight
496.200000
Exact Mass
496.158158
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C(C4=NSN=C34)B5OC(C(O5)(C)C)(C)C)C6=NSN=C26
InChI
InChI=1S/C22H26B2N4O4S2/c1-19(2)20(3,4)30-23(29-19)13-9-11-12(15-17(13)27-33-25-15)10-14(18-16(11)26-34-28-18)24-31-21(5,6)22(7,8)32-24/h9-10H,1-8H3
InChIKey
VZCYKOASVMGCSP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
10
Molar refractivity
137.33
TPSA
88.48
LogP / Solubility
WLOGP
3.45
MLOGP
3.07
XLogP3
3.45
Consensus LogP
3.32
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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