bis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)

C50H38Cu2F24N4O10 — CID 139129706

IUPACbis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
SMILESCC(C)(C)[N+](=O)c1cccc(-c2cccnc2)c1.CC(C)(C)[N+](=O)c1cccc(-c2cccnc2)c1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Cu+].[Cu+]
InChIInChI=1S/2C15H17N2O.4C5H2F6O2.2Cu/c2*1-15(2,3)17(18)14-8-4-6-12(10-14)13-7-5-9-16-11-13;4*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h2*4-11H,1-3H3;4*1,12H;;/q2*+1;;;;;2*+1/p-4/b;;4*2-1-;;
InChIKeyAMOLUVABUOILMT-LFJFLIJASA-J
MW1437.92 g/mol
LogP11.61
Rot. Bonds8

About bis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)

bis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) (PubChem CID 139129706) has the molecular formula C50H38Cu2F24N4O10 and a molecular weight of 1437.92 g/mol. Its IUPAC name is bis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate).

Molecular Properties

Compound Namebis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
PubChem CID139129706
Molecular FormulaC50H38Cu2F24N4O10
Molecular Weight1437.92 g/mol
Exact Mass1436.08
IUPAC Namebis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
SMILESCC(C)(C)[N+](=O)c1cccc(-c2cccnc2)c1.CC(C)(C)[N+](=O)c1cccc(-c2cccnc2)c1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Cu+].[Cu+]
InChIInChI=1S/2C15H17N2O.4C5H2F6O2.2Cu/c2*1-15(2,3)17(18)14-8-4-6-12(10-14)13-7-5-9-16-11-13;4*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h2*4-11H,1-3H3;4*1,12H;;/q2*+1;;;;;2*+1/p-4/b;;4*2-1-;;
InChIKeyAMOLUVABUOILMT-LFJFLIJASA-J
XLogP11.61
TPSA226.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001437.92
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Dipyridinebis[4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dionato]copper(II)
CID 139072434
tricopper;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);hexakis(1-oxido-4-phenylpyridin-1-ium)
CID 139080068
bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-quinolin-4-ylimidazole-1,3-diium 1-oxide)
CID 139130316
tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel
CID 139134716
tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese
CID 139134718
tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;cobalt;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 139134719
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis((NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine)
CID 168342566
copper;bis((NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine);bis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 168342568
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis((NE)-N-[phenyl(pyridin-4-yl)methylidene]hydroxylamine)
CID 168342570
copper;bis((NE)-N-[phenyl(pyridin-4-yl)methylidene]hydroxylamine);bis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 168342571
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis((NE)-N-[phenyl(pyridin-4-yl)methylidene]hydroxylamine)
CID 168342572
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis((NE)-N-(1-pyridin-4-ylethylidene)hydroxylamine)
CID 168342573

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)?
The IUPAC name of bis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) (CID 139129706) is bis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate).
What is the SMILES notation for bis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)?
The canonical SMILES for bis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) is CC(C)(C)[N+](=O)c1cccc(-c2cccnc2)c1.CC(C)(C)[N+](=O)c1cccc(-c2cccnc2)c1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Cu+].[Cu+].
What is the InChIKey of bis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)?
The InChIKey is AMOLUVABUOILMT-LFJFLIJASA-J. The full InChI is InChI=1S/2C15H17N2O.4C5H2F6O2.2Cu/c2*1-15(2,3)17(18)14-8-4-6-12(10-14)13-7-5-9-16-11-13;4*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h2*4-11H,1-3H3;4*1,12H;;/q2*+1;;;;;2*+1/p-4/b;;4*2-1-;;.
What are the key properties of bis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)?
bis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) has a molecular weight of 1437.92 g/mol, XLogP of 11.61, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) is sourced from PubChem (CID 139129706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).