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CAS 25871-69-6 1,3,5-TRIBENZOYLBENZENE molecular structure lightbox
CAS RN: 25871-69-6

1,3,5-TRIBENZOYLBENZENE

  • Product code: SSC-122505
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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 25871-69-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

25871-69-6 / (3,5-dibenzoylphenyl)-phenylmethanone

Standard CAS: 25871-69-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25871-69-6
Multi CAS
No
Molecular Formula
C27H18O3
Molecular Weight
390.400000
Exact Mass
390.125594
SMILES
C1=CC=C(C=C1)C(=O)C2=CC(=CC(=C2)C(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C27H18O3/c28-25(19-10-4-1-5-11-19)22-16-23(26(29)20-12-6-2-7-13-20)18-24(17-22)27(30)21-14-8-3-9-15-21/h1-18H
InChIKey
FDSRSUAVHPFWGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
116.07
TPSA
51.21

LogP / Solubility

WLOGP
5.38
MLOGP
4.76
XLogP3
5.9
Consensus LogP
5.35
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.38
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.28

Drug-likeness / Medicinal Chemistry

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

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