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CAS 2288769-59-3 Poly(Fe-btpyb) Purple molecular structure lightbox
CAS RN: 2288769-59-3

Poly(Fe-btpyb) Purple

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Available package options are listed below.

1 package records1 with current stock
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250104 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: ICTP2789
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2288769-59-3 / 2,6-dipyridin-2-ylpyridine;iron(2+);4-phenyl-2,6-dipyridin-2-ylpyridine;diacetate

Standard CAS: 2288769-59-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2288769-59-3
Multi CAS
No
Molecular Formula
C40H32FeN6O4
Molecular Weight
716.600000
Exact Mass
716.183439
SMILES
CC(=O)[O-].CC(=O)[O-].C1=CC=C(C=C1)C2=CC(=NC(=C2)C3=CC=CC=N3)C4=CC=CC=N4.C1=CC=NC(=C1)C2=NC(=CC=C2)C3=CC=CC=N3.[Fe+2]
InChI
InChI=1S/C21H15N3.C15H11N3.2C2H4O2.Fe/c1-2-8-16(9-3-1)17-14-20(18-10-4-6-12-22-18)24-21(15-17)19-11-5-7-13-23-19;1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*1-2(3)4;/h1-15H;1-11H;2*1H3,(H,3,4);/q;;;;+2/p-2
InChIKey
JIUYDTGAFYPPBE-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
42
Fraction Csp3
0.05
Rotatable bonds
5
H-bond acceptors
10
Molar refractivity
188.2
TPSA
157.6

LogP / Solubility

WLOGP
5.59
MLOGP
4.98
XLogP3
5.59
Consensus LogP
5.39
Log S (ESOL)
-8.08
Class (ESOL)
Insoluble
Log S (Ali)
-9.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.56
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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