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CAS 1313514-53-2 2-(3-Bromophenyl)triphenylene molecular structure lightbox
CAS RN: 1313514-53-2

2-(3-Bromophenyl)triphenylene

Product Availability

Choose a grade to view its available package options.

6 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250117 1g In stock Inquiry
Batchno.20250812 250mg In stock Inquiry
Batchno.20251003 25g Out of stock Inquiry
Batchno.20250921 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250225 1g In stock Shanghai, Shandong Inquiry
Batchno.20260512 5g In stock Shandong Inquiry
  • Product code: SSC-038157
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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 1313514-53-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

1313514-53-2 / 2-(3-bromophenyl)triphenylene

Standard CAS: 1313514-53-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1313514-53-2
Multi CAS
No
Molecular Formula
C24H15Br
Molecular Weight
383.300000
Exact Mass
382.035710
SMILES
C1=CC=C2C(=C1)C3=C(C=C(C=C3)C4=CC(=CC=C4)Br)C5=CC=CC=C25
InChI
InChI=1S/C24H15Br/c25-18-7-5-6-16(14-18)17-12-13-23-21-10-2-1-8-19(21)20-9-3-4-11-22(20)24(23)15-17/h1-15H
InChIKey
KWXFBIBEVROWEF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
24
Rotatable bonds
1
Molar refractivity
112.1
TPSA
0.0000

LogP / Solubility

WLOGP
7.58
MLOGP
6.69
XLogP3
7.2
Consensus LogP
7.16
Log S (ESOL)
-7.63
Class (ESOL)
Insoluble
Log S (Ali)
-8.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.56
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)
0.32

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
3.5

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