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CAS 122528-16-9 TRIS(I-PROPYLCYCLOPENTADIENYL)CERIUM molecular structure lightbox
CAS RN: 122528-16-9

TRIS(I-PROPYLCYCLOPENTADIENYL)CERIUM

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250109 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS122528-16-9
  • Purity/Analytical Methods: >99.0%
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122528-16-9 / TRIS(I-PROPYLCYCLOPENTADIENYL)CERIUM

Standard CAS: 122528-16-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
122528-16-9
Multi CAS
No
Molecular Formula
C24H33Ce
Molecular Weight
461.600000
Exact Mass
461.163670
SMILES
CC(C)C1=CC=C[CH]1.CC(C)C1=CC=C[CH]1.CC(C)C1=CC=C[CH]1.[Ce]
InChI
InChI=1S/3C8H11.Ce/c3*1-7(2)8-5-3-4-6-8;/h3*3-7H,1-2H3;
InChIKey
NBVPNPPIUYKBCY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.38
Rotatable bonds
3
Molar refractivity
109.08
TPSA
0.0000

LogP / Solubility

WLOGP
7.03
MLOGP
6.22
XLogP3
7.03
Consensus LogP
6.76
Log S (ESOL)
-6.93
Class (ESOL)
Insoluble
Log S (Ali)
-8.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Flammable
Signal
Danger
GHS Hazard Statements
H228 (100%): Flammable solid [Danger Flammable solids]
Precautionary Statement Codes
P210, P240, P241, P280, and P370+P378

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