CAS RN: 40817-03-6
PARA-XYLYLENEBIS-(TRIPHENYLPHOSPHONIUM
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250530 | 5g / 25g / 100g | Confirm by inquiry | Shanghai, Chongqing | Inquiry |
- Product code: starshine_CAS40817-03-6
- Purity/Analytical Methods: >99.0%
40817-03-6 / triphenyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]phosphanium dibromide
Basic Information
CAS
40817-03-6
Multi CAS
Yes
Molecular Formula
C44H38BR2P2
Molecular Weight
788.500000
Exact Mass
788.079500
InChI
InChI=1S/C44H38P2.2BrH/c1-7-19-39(20-8-1)45(40-21-9-2-10-22-40,41-23-11-3-12-24-41)35-37-31-33-38(34-32-37)36-46(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44;;/h1-34H,35-36H2;2*1H/q+2;;/p-2
InChIKey
ZZQVVCXWFPGKJD-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
42
Fraction Csp3
0.05
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
204.15
TPSA
0.0000
LogP / Solubility
WLOGP
2.68
MLOGP
2.43
XLogP3
2.68
Consensus LogP
2.6
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-7.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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