bis((1-tert-butyl-5-methyl-3-oxoniumylidenehexylidene)oxidanium);copper

C22H44CuO4+4 — CID 5030631

IUPACbis((1-tert-butyl-5-methyl-3-oxoniumylidenehexylidene)oxidanium);copper
SMILES[Cu].[H]/[O+]=C(/C/C(CC(C)C)=[O+]/[H])C(C)(C)C.[H]/[O+]=C(/C/C(CC(C)C)=[O+]/[H])C(C)(C)C
InChIInChI=1S/2C11H20O2.Cu/c2*1-8(2)6-9(12)7-10(13)11(3,4)5;/h2*8H,6-7H2,1-5H3;/p+4
InChIKeyPXQXIHKSHOPRQF-UHFFFAOYSA-R
MW436.14 g/mol
LogP5.11
Rot. Bonds8

About bis((1-tert-butyl-5-methyl-3-oxoniumylidenehexylidene)oxidanium);copper

bis((1-tert-butyl-5-methyl-3-oxoniumylidenehexylidene)oxidanium);copper (PubChem CID 5030631) has the molecular formula C22H44CuO4+4 and a molecular weight of 436.14 g/mol. Its IUPAC name is bis((1-tert-butyl-5-methyl-3-oxoniumylidenehexylidene)oxidanium);copper.

Molecular Properties

Compound Namebis((1-tert-butyl-5-methyl-3-oxoniumylidenehexylidene)oxidanium);copper
PubChem CID5030631
Molecular FormulaC22H44CuO4+4
Molecular Weight436.14 g/mol
Exact Mass435.25
IUPAC Namebis((1-tert-butyl-5-methyl-3-oxoniumylidenehexylidene)oxidanium);copper
SMILES[Cu].[H]/[O+]=C(/C/C(CC(C)C)=[O+]/[H])C(C)(C)C.[H]/[O+]=C(/C/C(CC(C)C)=[O+]/[H])C(C)(C)C
InChIInChI=1S/2C11H20O2.Cu/c2*1-8(2)6-9(12)7-10(13)11(3,4)5;/h2*8H,6-7H2,1-5H3;/p+4
InChIKeyPXQXIHKSHOPRQF-UHFFFAOYSA-R
XLogP5.11
TPSA85.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.14
LogP ≤ 55.11
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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Related Compounds

tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium);yttrium
CID 50911554
scandium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium)
CID 3569331
samarium;tris((2,2,6,6-tetramethyl-5-oxoniumylideneheptan-3-ylidene)oxidanium)
CID 50909582
bis(2,2,7-trimethyloctane-3,5-dione);zinc
CID 159095864
3,3-dimethylbutan-2-one;4-methylpentan-2-one
CID 87718368
(Z)-3-methanimidoyl-2,2,6-trimethylhept-3-en-4-amine
CID 176949757
bis([(E)-1-hydroxy-1-methoxy-4,4-dimethylpent-1-en-3-ylidene]oxidanium);bis(propan-2-ol);titanium
CID 59155345
2,3-dimethyl-2-(3-methylbutanoylamino)butanoic acid
CID 115910241
N-tert-butyl-2,6-dimethylheptan-4-imine
CID 155787750
chromium;tris((1,1,1-trifluoro-4-oxoniumylidenepentan-2-ylidene)oxidanium)
CID 50909558
chloromethane;2,6-dimethylheptan-4-one
CID 174654113
2,2-dimethylpropane;2-methylpropan-1-ol
CID 158369394

Frequently Asked Questions

What is the IUPAC name of bis((1-tert-butyl-5-methyl-3-oxoniumylidenehexylidene)oxidanium);copper?
The IUPAC name of bis((1-tert-butyl-5-methyl-3-oxoniumylidenehexylidene)oxidanium);copper (CID 5030631) is bis((1-tert-butyl-5-methyl-3-oxoniumylidenehexylidene)oxidanium);copper.
What is the SMILES notation for bis((1-tert-butyl-5-methyl-3-oxoniumylidenehexylidene)oxidanium);copper?
The canonical SMILES for bis((1-tert-butyl-5-methyl-3-oxoniumylidenehexylidene)oxidanium);copper is [Cu].[H]/[O+]=C(/C/C(CC(C)C)=[O+]/[H])C(C)(C)C.[H]/[O+]=C(/C/C(CC(C)C)=[O+]/[H])C(C)(C)C.
What is the InChIKey of bis((1-tert-butyl-5-methyl-3-oxoniumylidenehexylidene)oxidanium);copper?
The InChIKey is PXQXIHKSHOPRQF-UHFFFAOYSA-R. The full InChI is InChI=1S/2C11H20O2.Cu/c2*1-8(2)6-9(12)7-10(13)11(3,4)5;/h2*8H,6-7H2,1-5H3;/p+4.
What are the key properties of bis((1-tert-butyl-5-methyl-3-oxoniumylidenehexylidene)oxidanium);copper?
bis((1-tert-butyl-5-methyl-3-oxoniumylidenehexylidene)oxidanium);copper has a molecular weight of 436.14 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1-tert-butyl-5-methyl-3-oxoniumylidenehexylidene)oxidanium);copper is sourced from PubChem (CID 5030631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).