CAS RN: 105528-25-4
5,9,14,18,23,27,32,36-OCTABUTOXY- 2,3-NAPHTHALOCYANINE
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.20250308 | 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS105528-25-4
- Purity/Analytical Methods: >99.0%
105528-25-4 / 5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
5,9,14,18,23,27,32,36-OCTABUTOXY- 2,3-NAPHTHALOCYANINE | 5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene | AKOS015916646
Basic Information
CAS
105528-25-4
Multi CAS
Yes
Molecular Formula
C80H90N8O8
Molecular Weight
1291.600000
Exact Mass
1290.688162
SMILES
CCCCOC1=C2C=CC=CC2=C(C3=C4NC(=C31)N=C5C6=C(C7=CC=CC=C7C(=C6C(=N5)N=C8C9=C(C1=CC=CC=C1C(=C9C(=NC1=NC(=N4)C2=C(C3=CC=CC=C3C(=C21)OCCCC)OCCCC)N8)OCCCC)OCCCC)OCCCC)OCCCC)OCCCC
InChI
InChI=1S/C80H90N8O8/c1-9-17-41-89-65-49-33-25-26-34-50(49)66(90-42-18-10-2)58-57(65)73-81-74(58)86-76-61-62(70(94-46-22-14-6)54-38-30-29-37-53(54)69(61)93-45-21-13-5)78(83-76)88-80-64-63(71(95-47-23-15-7)55-39-31-32-40-56(55)72(64)96-48-24-16-8)79(84-80)87-77-60-59(75(82-77)85-73)67(91-43-19-11-3)51-35-27-28-36-52(51)68(60)92-44-20-12-4/h25-40H,9-24,41-48H2,1-8H3,(H2,81,82,83,84,85,86,87,88)
InChIKey
BFXKASLQHBYWIJ-UHFFFAOYSA-N
Synonyms
5,9,14,18,23,27,32,36-OCTABUTOXY- 2,3-NAPHTHALOCYANINE
5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
AKOS015916646
FO179006
5,9,14,18,23,27,32,36-Octabutoxy-2,3-naphthalocyanine, Dye content 95 %
Computed Properties
Structural Parameters
Heavy atom count
96
Aromatic heavy atom count
56
Fraction Csp3
0.4
Rotatable bonds
32
H-bond acceptors
14
H-bond donors
2
Molar refractivity
389.3
TPSA
182.76
LogP / Solubility
WLOGP
20.91
MLOGP
18.53
XLogP3
21.1
Consensus LogP
20.18
Log S (ESOL)
-19.34
Class (ESOL)
Insoluble
Log S (Ali)
-25.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-29.25
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
4.25
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
10
Customers Also Viewed
-
-
5-Phenyl-pyridazin-3-ylamine
- CAS RN: 105537-97-1
- Product Code: starshine_CAS105537-97-1
- Purity/Analytical method: >99.0%
-
-
5-Bromo-3-nitro-pyridin-2-yloxy)-acetic acid ethyl ester
- CAS RN: 105544-30-7
- Product Code: SSC-007268
-
-
7-BROMO-1H-PYRIDO[2,3-B][1,4]OXAZIN-2(3H)-ONE
- CAS RN: 105544-36-3
- Product Code: SSC-007270
![CAS 105542-98-1 1,3-Diiodobicyclo[1.1.1]Pentane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/105542-98-1.gif)
![CAS 105544-33-0 7-Chloro-1H-pyrido[2,3-b][1,4]oxazin-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/105544-33-0.gif)
![CAS 105544-36-3 7-BROMO-1H-PYRIDO[2,3-B][1,4]OXAZIN-2(3H)-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/105544-36-3.gif)