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CAS 14405-49-3 Tris(dibenzoylmethanato) Iron molecular structure lightbox
CAS RN: 14405-49-3

Tris(dibenzoylmethanato) Iron

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250625 1g In stock Shanghai, Tianjin Inquiry
Batchno.20250313 25g In stock Shanghai Inquiry
Batchno.20250214 5g In stock Shanghai Inquiry
  • Product code: SSC-055305
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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: 25g
  • 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 14405-49-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

14405-49-3 / tris((E)-3-hydroxy-1,3-diphenylprop-2-en-1-one);iron

Standard CAS: 14405-49-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14405-49-3
Multi CAS
No
Molecular Formula
C45H36FeO6
Molecular Weight
728.600000
Exact Mass
728.186124
SMILES
C1=CC=C(C=C1)/C(=C\C(=O)C2=CC=CC=C2)/O.C1=CC=C(C=C1)/C(=C\C(=O)C2=CC=CC=C2)/O.C1=CC=C(C=C1)/C(=C\C(=O)C2=CC=CC=C2)/O.[Fe]
InChI
InChI=1S/3C15H12O2.Fe/c3*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h3*1-11,16H;/b3*14-11+;
InChIKey
ZFNORRUERCFEPB-ZYBFZRLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
36
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
3
Molar refractivity
203.46
TPSA
111.9

LogP / Solubility

WLOGP
10.4
MLOGP
9.22
XLogP3
10.4
Consensus LogP
10.01
Log S (ESOL)
-10.83
Class (ESOL)
Insoluble
Log S (Ali)
-13.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.22

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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