{rel-(2R,5R,7R)-adamantane-2,1-diyl[3-(2,4,6-trimethylphenyl)-1-imidazolidinyl-2-y lidene]}ruthenium molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1352916-84-7.gif)
CAS RN: 1352916-84-7
[2-(1-Methylethoxy-O)phenylmethyl-C](nitrato-O,O′){rel-(2R,5R,7R)-adamantane-2,1-diyl[3-(2,4,6-trimethylphenyl)-1-imidazolidinyl-2-y lidene]}ruthenium
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250112 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1352916-84-7
- Purity/Analytical Methods: >99.0%
1352916-84-7 / [1-adamantan-2-id-1-yl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;nitric acid
Basic Information
CAS
1352916-84-7
Multi CAS
No
Molecular Formula
C32H42N3O4Ru-
Molecular Weight
633.800000
Exact Mass
634.221872
SMILES
CC1=CC(=C(C(=C1)C)N2CCN(C2=[Ru]=CC3=CC=CC=C3OC(C)C)C45CC6CC(C4)CC(C6)[CH-]5)C.[N+](=O)(O)[O-]
InChI
InChI=1S/C22H29N2.C10H12O.HNO3.Ru/c1-15-6-16(2)21(17(3)7-15)23-4-5-24(14-23)22-11-18-8-19(12-22)10-20(9-18)13-22;1-8(2)11-10-7-5-4-6-9(10)3;2-1(3)4;/h6-7,11,18-20H,4-5,8-10,12-13H2,1-3H3;3-8H,1-2H3;(H,2,3,4);/q-1;;;
InChIKey
DQKXGZFHIKZFDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
156.45
TPSA
79.08
LogP / Solubility
WLOGP
5.98
MLOGP
5.31
XLogP3
5.98
Consensus LogP
5.76
Log S (ESOL)
-7.43
Class (ESOL)
Insoluble
Log S (Ali)
-9.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.34
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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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