![CAS 1041634-69-8 [4-[4-[3-Oxo-6′-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3′-yl]-1-piperazinyl]butyl]triphenyl-phosphonium iodide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1041634-69-8.gif)
CAS RN: 1041634-69-8
[4-[4-[3-Oxo-6′-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3′-yl]-1-piperazinyl]butyl]triphenyl-phosphonium iodide
Product Availability
Available package options are listed below.
1 package records1 with current stock
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260623 | 1mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1041634-69-8
- Purity/Analytical Methods: >99.0%
1041634-69-8 / 4-[4-[3-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-xanthene]-3'-yl]piperazin-1-yl]butyl-triphenylphosphanium iodide
(4-(4-(3-Oxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-spiro[isobenzofuran-1,9'-xanthen]-6'-yl)piperazin-1-yl)butyl)triphenylphosphonium | SCHEMBL15905703 | AKOS040745237
Basic Information
CAS
1041634-69-8
Multi CAS
Yes
Molecular Formula
C52H53BIN2O5P
Molecular Weight
954.700000
Exact Mass
954.282990
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4(C5=C(O3)C=C(C=C5)N6CCN(CC6)CCCC[P+](C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=CC=C1C(=O)O4.[I-]
InChI
InChI=1S/C52H53BN2O5P.HI/c1-50(2)51(3,4)60-53(59-50)38-26-28-45-47(36-38)57-48-37-39(27-29-46(48)52(45)44-25-15-14-24-43(44)49(56)58-52)55-33-31-54(32-34-55)30-16-17-35-61(40-18-8-5-9-19-40,41-20-10-6-11-21-41)42-22-12-7-13-23-42;/h5-15,18-29,36-37H,16-17,30-35H2,1-4H3;1H/q+1;/p-1
InChIKey
JPCCULDYUUMFAD-UHFFFAOYSA-M
Synonyms
(4-(4-(3-Oxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-spiro[isobenzofuran-1,9'-xanthen]-6'-yl)piperazin-1-yl)butyl)triphenylphosphonium
SCHEMBL15905703
AKOS040745237
PD054788
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
36
Fraction Csp3
0.29
Rotatable bonds
10
H-bond acceptors
7
Molar refractivity
248.32
TPSA
60.47
LogP / Solubility
WLOGP
5.45
MLOGP
4.89
XLogP3
5.45
Consensus LogP
5.26
Log S (ESOL)
-8.96
Class (ESOL)
Insoluble
Log S (Ali)
-11.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.59
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-4.67
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9
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![CAS 1041858-16-5 S-3,3′-bis(2,4,6-triMethylphenyl)-1,1′-Binaphthalene]-2,2′-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1041858-16-5.gif)