CAS RN: 119445-90-8
BIS(TETRAMETHYLCYCLOPENTADIENYL)ZIRCONIUM DICHLORIDE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS119445-90-8
- Purity/Analytical Methods: >99.0%
119445-90-8 / bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);zirconium(4+);dichloride
Zirconium, dichlorobis[(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-2,4-cyclopentadien-1-yl]- | SCHEMBL616319 | G78237
Basic Information
CAS
119445-90-8
Multi CAS
Yes
Molecular Formula
C18H26Cl2Zr
Molecular Weight
404.500000
Exact Mass
402.045855
SMILES
CC1[C-]=C(C(=C1C)C)C.CC1[C-]=C(C(=C1C)C)C.[Cl-].[Cl-].[Zr+4]
InChI
InChI=1S/2C9H13.2ClH.Zr/c2*1-6-5-7(2)9(4)8(6)3;;;/h2*6H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKey
TVVBKKGUEQYYTA-UHFFFAOYSA-L
Synonyms
Zirconium, dichlorobis[(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-2,4-cyclopentadien-1-yl]-
SCHEMBL616319
G78237
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.56
H-bond acceptors
4
Molar refractivity
79.94
TPSA
0.0000
LogP / Solubility
WLOGP
-0.55
MLOGP
-0.46
XLogP3
-0.55
Consensus LogP
-0.52
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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