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

C33H66O6Y+6 — CID 50911554

IUPACtris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium);yttrium
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.[Y]
InChIInChI=1S/3C11H20O2.Y/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7H2,1-6H3;/p+6
InChIKeyOQYNKAIYQJLEJA-UHFFFAOYSA-T
MW647.79 g/mol
LogP7.67
Rot. Bonds6

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

tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium);yttrium (PubChem CID 50911554) has the molecular formula C33H66O6Y+6 and a molecular weight of 647.79 g/mol. Its IUPAC name is tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium);yttrium.

Molecular Properties

Compound Nametris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium);yttrium
PubChem CID50911554
Molecular FormulaC33H66O6Y+6
Molecular Weight647.79 g/mol
Exact Mass647.39
IUPAC Nametris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium);yttrium
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.[Y]
InChIInChI=1S/3C11H20O2.Y/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7H2,1-6H3;/p+6
InChIKeyOQYNKAIYQJLEJA-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 ≤ 500647.79
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'}

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Frequently Asked Questions

What is the IUPAC name of tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium);yttrium?
The IUPAC name of tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium);yttrium (CID 50911554) is tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium);yttrium.
What is the SMILES notation for tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium);yttrium?
The canonical SMILES for tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium);yttrium 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.[Y].
What is the InChIKey of tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium);yttrium?
The InChIKey is OQYNKAIYQJLEJA-UHFFFAOYSA-T. The full InChI is InChI=1S/3C11H20O2.Y/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 tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium);yttrium?
tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium);yttrium has a molecular weight of 647.79 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 tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium);yttrium is sourced from PubChem (CID 50911554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).