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CAS 1158227-56-5 2-(4-Bromophenyl)triphenylene molecular structure lightbox
CAS RN: 1158227-56-5

2-(4-Bromophenyl)triphenylene

  • Product code: SSC-015548
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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: ≥98%
  • 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 1158227-56-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry

1158227-56-5 / 2-(4-bromophenyl)triphenylene

2-(4-bromophenyl)triphenylene | MFCD28975105 | SCHEMBL3455249

Standard CAS: 1158227-56-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1158227-56-5
Multi CAS
Yes
Molecular Formula
C24H15Br
Molecular Weight
383.300000
Exact Mass
382.035710
SMILES
C1=CC=C2C(=C1)C3=C(C=C(C=C3)C4=CC=C(C=C4)Br)C5=CC=CC=C25
InChI
InChI=1S/C24H15Br/c25-18-12-9-16(10-13-18)17-11-14-23-21-7-2-1-5-19(21)20-6-3-4-8-22(20)24(23)15-17/h1-15H
InChIKey
FWESVNIHRVSDDV-UHFFFAOYSA-N
Synonyms
2-(4-bromophenyl)triphenylene MFCD28975105 SCHEMBL3455249 FWESVNIHRVSDDV-UHFFFAOYSA-N SY055736

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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