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CAS 106423-29-4 trans-2-Butene-1,4-bis(triphenylphosphonium Chloride) molecular structure lightbox
CAS RN: 106423-29-4

trans-2-Butene-1,4-bis(triphenylphosphonium Chloride)

  • Product code: SSC-008088
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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: ＞97%
  • 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 106423-29-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

106423-29-4 / triphenyl(4-triphenylphosphaniumylbut-2-enyl)phosphanium dichloride

But-2-ene-1,4-diylbis(triphenylphosphonium) chloride | trans-2-Butene-1,4-bis(triphenylphosphonium Chloride) | 2-Butene-1,4-bis(triphenylphosphonium chloride)

Standard CAS: 106423-29-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106423-29-4
Multi CAS
Yes
Molecular Formula
C40H36Cl2P2
Molecular Weight
649.600000
Exact Mass
648.166931
SMILES
C1=CC=C(C=C1)[P+](CC=CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6.[Cl-].[Cl-]
InChI
InChI=1S/C40H36P2.2ClH/c1-7-21-35(22-8-1)41(36-23-9-2-10-24-36,37-25-11-3-12-26-37)33-19-20-34-42(38-27-13-4-14-28-38,39-29-15-5-16-30-39)40-31-17-6-18-32-40;;/h1-32H,33-34H2;2*1H/q+2;;/p-2
InChIKey
OOACLPDZHDFCQP-UHFFFAOYSA-L
Synonyms
But-2-ene-1,4-diylbis(triphenylphosphonium) chloride trans-2-Butene-1,4-bis(triphenylphosphonium Chloride) 2-Butene-1,4-bis(triphenylphosphonium chloride) MFCD00031713 triphenyl-[(E)-4-triphenylphosphaniumylbut-2-enyl]phosphanium;dichloride

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
36
Fraction Csp3
0.05
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
189.17
TPSA
0.0000

LogP / Solubility

WLOGP
1.54
MLOGP
1.41
XLogP3
1.54
Consensus LogP
1.5
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.59

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
5.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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