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CAS 118688-56-5 1,3,5-TRIS(PHENYLETHYNYL)BENZENE molecular structure lightbox
CAS RN: 118688-56-5

1,3,5-TRIS(PHENYLETHYNYL)BENZENE

  • Product code: SSC-018608
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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: 1g
  • 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 118688-56-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

118688-56-5 / 1,3,5-tris(2-phenylethynyl)benzene

DTXSID40572791 | 1,1',1''-(Benzene-1,3,5-triyltri(ethyne-2,1-diyl))tribenzene | 1,1',1''-[Benzene-1,3,5-triyltri(ethyne-2,1-diyl)]tribenzene

Standard CAS: 118688-56-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118688-56-5
Multi CAS
No
Molecular Formula
C30H18
Molecular Weight
378.500000
Exact Mass
378.140851
SMILES
C1=CC=C(C=C1)C#CC2=CC(=CC(=C2)C#CC3=CC=CC=C3)C#CC4=CC=CC=C4
InChI
InChI=1S/C30H18/c1-4-10-25(11-5-1)16-19-28-22-29(20-17-26-12-6-2-7-13-26)24-30(23-28)21-18-27-14-8-3-9-15-27/h1-15,22-24H
InChIKey
YUOGUVUAZGQYFR-UHFFFAOYSA-N
Synonyms
DTXSID40572791 1,1',1''-(Benzene-1,3,5-triyltri(ethyne-2,1-diyl))tribenzene 1,1',1''-[Benzene-1,3,5-triyltri(ethyne-2,1-diyl)]tribenzene RefChem:1051471 DTXCID60523563

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
24
Rotatable bonds
6
Molar refractivity
123.71
TPSA
0.0000

LogP / Solubility

WLOGP
5.89
MLOGP
5.2
XLogP3
8.8
Consensus LogP
6.63
Log S (ESOL)
-6.49
Class (ESOL)
Insoluble
Log S (Ali)
-6.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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