CAS RN: 131322-08-2
Tri-tert-butylphosphonium Tetraphenylborate
- Product code: SSC-038116
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Hong Kong | Inquiry |
131322-08-2 / tetraphenylboranuide;tritert-butylphosphanium
Basic Information
CAS
131322-08-2
Multi CAS
No
Molecular Formula
C36H48BP
Molecular Weight
522.600000
Exact Mass
522.358669
SMILES
[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.CC(C)(C)[PH+](C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C24H20B.C12H27P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-10(2,3)13(11(4,5)6)12(7,8)9/h1-20H;1-9H3/q-1;/p+1
InChIKey
QWISVPBFGJWCBS-UHFFFAOYSA-O
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
177.63
TPSA
0.0000
LogP / Solubility
WLOGP
7.66
MLOGP
6.78
XLogP3
7.66
Consensus LogP
7.37
Log S (ESOL)
-8.11
Class (ESOL)
Insoluble
Log S (Ali)
-9.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.89
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.47
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501
