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CAS 205815-80-1 (R)SCHROCK-HOVEYDA CATALYST molecular structure lightbox
CAS RN: 205815-80-1

(R)SCHROCK-HOVEYDA CATALYST

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Batchno.20260413 250mg Out of stock Inquiry
  • Product code: starshine_CAS205815-80-1
  • Purity/Analytical Methods: >99.0%
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205815-80-1 / 6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenol;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum

Standard CAS: 205815-80-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205815-80-1
Multi CAS
No
Molecular Formula
C46H63MoNO2
Molecular Weight
757.900000
Exact Mass
759.391284
SMILES
CC1=CC(=C(C(=C1C)C2=C(C(=CC(=C2O)C(C)(C)C)C)C)O)C(C)(C)C.CC(C)C1=C(C(=CC=C1)C(C)C)N=[Mo]=CC(C)(C)C2=CC=CC=C2
InChI
InChI=1S/C24H34O2.C12H17N.C10H12.Mo/c1-13-11-17(23(5,6)7)21(25)19(15(13)3)20-16(4)14(2)12-18(22(20)26)24(8,9)10;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-10(2,3)9-7-5-4-6-8-9;/h11-12,25-26H,1-10H3;5-9H,1-4H3;1,4-8H,2-3H3;
InChIKey
FKSMMRUUGSEPBW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
24
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
213.8
TPSA
52.82

LogP / Solubility

WLOGP
13.2
MLOGP
11.69
XLogP3
13.2
Consensus LogP
12.7
Log S (ESOL)
-12.82
Class (ESOL)
Insoluble
Log S (Ali)
-15.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.27
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)
2.03

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5

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