scandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium)

C33H66O6Sc+6 — CID 3569331

IUPACscandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium)
SMILES[H]/[O+]=C(/C/C(=[O+]/[H])C(C)(C)C)C(C)(C)C.[H]/[O+]=C(/C/C(=[O+]/[H])C(C)(C)C)C(C)(C)C.[H]/[O+]=C(/C/C(=[O+]/[H])C(C)(C)C)C(C)(C)C.[Sc]
InChIInChI=1S/3C11H20O2.Sc/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7H2,1-6H3;/p+6
InChIKeyCKMRWUXQLFTGOX-UHFFFAOYSA-T
MW603.84 g/mol
LogP7.67
Rot. Bonds6

About scandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium)

scandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium) (PubChem CID 3569331) has the molecular formula C33H66O6Sc+6 and a molecular weight of 603.84 g/mol. Its IUPAC name is scandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium).

Molecular Properties

Compound Namescandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium)
PubChem CID3569331
Molecular FormulaC33H66O6Sc+6
Molecular Weight603.84 g/mol
Exact Mass603.44
IUPAC Namescandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium)
SMILES[H]/[O+]=C(/C/C(=[O+]/[H])C(C)(C)C)C(C)(C)C.[H]/[O+]=C(/C/C(=[O+]/[H])C(C)(C)C)C(C)(C)C.[H]/[O+]=C(/C/C(=[O+]/[H])C(C)(C)C)C(C)(C)C.[Sc]
InChIInChI=1S/3C11H20O2.Sc/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7H2,1-6H3;/p+6
InChIKeyCKMRWUXQLFTGOX-UHFFFAOYSA-T
XLogP7.67
TPSA128.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.84
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze scandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium) with MolForge

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Launch Full Analysis

Related Compounds

tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium);yttrium
CID 50911554
samarium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium)
CID 50909582
copper;bis((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium)
CID 5033021
tris((6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxoniumylideneoctan-3-ylidene)oxidanium);terbium
CID 50918398
bis((1-tert-butyl-5-methyl-3-oxoniumylidenehexylidene)oxidanium);copper
CID 5030631
chromium;tris((1,1,1-trifluoro-4-oxoniumylidenepentan-2-ylidene)oxidanium)
CID 50909558
λ1-thallane;4-oxoniumylidenepentan-2-ylideneoxidanium
CID 50909714
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
dioxouranium;bis(4-oxoniumylidenepentan-2-ylideneoxidanium)
CID 5022932
dioxomolybdenum;bis(4-oxoniumylidenepentan-2-ylideneoxidanium)
CID 50911194
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpropan-2-ol;tantalum
CID 58943021
bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium
CID 59155345

Frequently Asked Questions

What is the IUPAC name of scandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium)?
The IUPAC name of scandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium) (CID 3569331) is scandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium).
What is the SMILES notation for scandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium)?
The canonical SMILES for scandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium) is [H]/[O+]=C(/C/C(=[O+]/[H])C(C)(C)C)C(C)(C)C.[H]/[O+]=C(/C/C(=[O+]/[H])C(C)(C)C)C(C)(C)C.[H]/[O+]=C(/C/C(=[O+]/[H])C(C)(C)C)C(C)(C)C.[Sc].
What is the InChIKey of scandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium)?
The InChIKey is CKMRWUXQLFTGOX-UHFFFAOYSA-T. The full InChI is InChI=1S/3C11H20O2.Sc/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7H2,1-6H3;/p+6.
What are the key properties of scandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium)?
scandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium) has a molecular weight of 603.84 g/mol, XLogP of 7.67, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for scandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium) is sourced from PubChem (CID 3569331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).