CAS RN: 139220-25-0
2,6-DIISOPROPYLPHENYLIMIDO NEOPHYLIDENEMOLYBDENUM BIS(HEXAFLUORO-T-BUTOXIDE)
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS139220-25-0
- Purity/Analytical Methods: >99.0%
139220-25-0 / [2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum;bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol)
Basic Information
CAS
139220-25-0
Multi CAS
No
Molecular Formula
C30H37F12MoNO2
Molecular Weight
767.500000
Exact Mass
769.168671
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)N=[Mo]=CC(C)(C)C2=CC=CC=C2.CC(C(F)(F)F)(C(F)(F)F)O.CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C12H17N.C10H12.2C4H4F6O.Mo/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-10(2,3)9-7-5-4-6-8-9;2*1-2(11,3(5,6)7)4(8,9)10;/h5-9H,1-4H3;1,4-8H,2-3H3;2*11H,1H3;
InChIKey
SKVDWEMQFYIDCB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
147.71
TPSA
52.82
LogP / Solubility
WLOGP
10.33
MLOGP
9.16
XLogP3
10.33
Consensus LogP
9.94
Log S (ESOL)
-10.97
Class (ESOL)
Insoluble
Log S (Ali)
-13.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.83
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.06
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4
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