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CAS 22884-31-7 PENTAMETHYLENEBIS(TRIPHENYLPHOSPHONIUM BROMIDE) molecular structure lightbox
CAS RN: 22884-31-7

PENTAMETHYLENEBIS(TRIPHENYLPHOSPHONIUM BROMIDE)

  • Product code: SSC-111380
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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: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 22884-31-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

22884-31-7 / triphenyl(5-triphenylphosphaniumylpentyl)phosphanium dibromide

Standard CAS: 22884-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22884-31-7
Multi CAS
No
Molecular Formula
C41H40Br2P2
Molecular Weight
754.500000
Exact Mass
754.095150
SMILES
C1=CC=C(C=C1)[P+](CCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6.[Br-].[Br-]
InChI
InChI=1S/C41H40P2.2BrH/c1-8-22-36(23-9-1)42(37-24-10-2-11-25-37,38-26-12-3-13-27-38)34-20-7-21-35-43(39-28-14-4-15-29-39,40-30-16-5-17-31-40)41-32-18-6-19-33-41;;/h1-6,8-19,22-33H,7,20-21,34-35H2;2*1H/q+2;;/p-2
InChIKey
XIZMFZWZYVQIOX-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
36
Fraction Csp3
0.12
Rotatable bonds
12
H-bond acceptors
2
Molar refractivity
193.88
TPSA
0.0000

LogP / Solubility

WLOGP
2.15
MLOGP
1.96
XLogP3
2.15
Consensus LogP
2.09
Log S (ESOL)
-5.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.79
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
No
Log Kp (skin permeation)
-5.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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