tetracopper;tetrakis(3-[3-[(2,3-dioxidophenyl)methylideneamino]propyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);bis(uranium(4+))

C88H76Cu4N12O16U2 — CID 139155248

IUPACtetracopper;tetrakis(3-[3-[(2,3-dioxidophenyl)methylideneamino]propyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);bis(uranium(4+))
SMILES[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]c1cccc(/C=N/CCC/N=C/c2cccc([O-])c2[O-])c1[O-].[O-]c1cccc(/C=N/CCC/N=C/c2cccc([O-])c2[O-])c1[O-].[O-]c1cccc(/C=N\CCC/N=C\c2cccc([O-])c2[O-])c1[O-].[O-]c1cccc(/C=N\CCC/N=C\c2cccc([O-])c2[O-])c1[O-].[U+4].[U+4].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C17H18N2O4.4C5H5N.4Cu.2U/c4*20-14-6-1-4-12(16(14)22)10-18-8-3-9-19-11-13-5-2-7-15(21)17(13)23;4*1-2-4-6-5-3-1;;;;;;/h4*1-2,4-7,10-11,20-23H,3,8-9H2;4*1-5H;;;;;;/q;;;;;;;;4*+2;2*+4/p-16/b2*18-10+,19-11+;2*18-10-,19-11-;;;;;;;;;;
InChIKeyIOLJUZDCYCTECC-QZFJBLSASA-A
MW2287.89 g/mol
LogP3.95
Rot. Bonds24

About tetracopper;tetrakis(3-[3-[(2,3-dioxidophenyl)methylideneamino]propyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);bis(uranium(4+))

tetracopper;tetrakis(3-[3-[(2,3-dioxidophenyl)methylideneamino]propyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);bis(uranium(4+)) (PubChem CID 139155248) has the molecular formula C88H76Cu4N12O16U2 and a molecular weight of 2287.89 g/mol. Its IUPAC name is tetracopper;tetrakis(3-[3-[(2,3-dioxidophenyl)methylideneamino]propyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);bis(uranium(4+)).

Molecular Properties

Compound Nametetracopper;tetrakis(3-[3-[(2,3-dioxidophenyl)methylideneamino]propyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);bis(uranium(4+))
PubChem CID139155248
Molecular FormulaC88H76Cu4N12O16U2
Molecular Weight2287.89 g/mol
Exact Mass2284.37
IUPAC Nametetracopper;tetrakis(3-[3-[(2,3-dioxidophenyl)methylideneamino]propyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);bis(uranium(4+))
SMILES[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]c1cccc(/C=N/CCC/N=C/c2cccc([O-])c2[O-])c1[O-].[O-]c1cccc(/C=N/CCC/N=C/c2cccc([O-])c2[O-])c1[O-].[O-]c1cccc(/C=N\CCC/N=C\c2cccc([O-])c2[O-])c1[O-].[O-]c1cccc(/C=N\CCC/N=C\c2cccc([O-])c2[O-])c1[O-].[U+4].[U+4].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C17H18N2O4.4C5H5N.4Cu.2U/c4*20-14-6-1-4-12(16(14)22)10-18-8-3-9-19-11-13-5-2-7-15(21)17(13)23;4*1-2-4-6-5-3-1;;;;;;/h4*1-2,4-7,10-11,20-23H,3,8-9H2;4*1-5H;;;;;;/q;;;;;;;;4*+2;2*+4/p-16/b2*18-10+,19-11+;2*18-10-,19-11-;;;;;;;;;;
InChIKeyIOLJUZDCYCTECC-QZFJBLSASA-A
XLogP3.95
TPSA519.40 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002287.89
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

bis(mu-3,5-di-tert-butylcatecholato-O^1^:O^1^,O^2^)bis[tripyridinecadmium(II)] dipyridine solvate
CID 139058293
Dizinc;bis(3-[[2-[(2,3-dioxidophenyl)methylideneamino]phenyl]iminomethyl]benzene-1,2-diolate);pentakis(pyridine);uranium(4+)
CID 139138224
Dizinc;bis(3-[[2-[(2,3-dioxidophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]benzene-1,2-diolate);tris(pyridine);uranium(4+)
CID 139138225
Dizinc;bis(3-[4-[(2,3-dioxidophenyl)methylideneamino]butyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);uranium(4+)
CID 139138226
Dicopper;bis(3-[4-[(2,3-dioxidophenyl)methylideneamino]butyliminomethyl]benzene-1,2-diolate);bis(pyridine);uranium(4+)
CID 139138227
Octakis(benzene-1,2-diolate);dodecakis(oxygen(2-));tetradecakis(pyridine);decakis(titanium(4+))
CID 139163525
Octakis(benzene-1,2-diolate);chloroform;dodecakis(oxygen(2-));octakis(4-phenylpyridine);decakis(titanium(4+))
CID 139168549
Octakis(benzene-1,2-diolate);chloroform;octakis(4-methylpyridine);dodecakis(oxygen(2-));decakis(titanium(4+))
CID 139168551
dizinc;3-[[2-[(2,3-dioxidophenyl)methylideneamino]-2-methylpropyl]iminomethyl]benzene-1,2-diolate;3-[[2-methyl-2-[(Z)-(5-oxido-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidylpropyl]iminomethyl]benzene-1,2-diolate;pentakis(pyridine);uranium(4+)
CID 139180848

Frequently Asked Questions

What is the IUPAC name of tetracopper;tetrakis(3-[3-[(2,3-dioxidophenyl)methylideneamino]propyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);bis(uranium(4+))?
The IUPAC name of tetracopper;tetrakis(3-[3-[(2,3-dioxidophenyl)methylideneamino]propyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);bis(uranium(4+)) (CID 139155248) is tetracopper;tetrakis(3-[3-[(2,3-dioxidophenyl)methylideneamino]propyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);bis(uranium(4+)).
What is the SMILES notation for tetracopper;tetrakis(3-[3-[(2,3-dioxidophenyl)methylideneamino]propyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);bis(uranium(4+))?
The canonical SMILES for tetracopper;tetrakis(3-[3-[(2,3-dioxidophenyl)methylideneamino]propyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);bis(uranium(4+)) is [Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]c1cccc(/C=N/CCC/N=C/c2cccc([O-])c2[O-])c1[O-].[O-]c1cccc(/C=N/CCC/N=C/c2cccc([O-])c2[O-])c1[O-].[O-]c1cccc(/C=N\CCC/N=C\c2cccc([O-])c2[O-])c1[O-].[O-]c1cccc(/C=N\CCC/N=C\c2cccc([O-])c2[O-])c1[O-].[U+4].[U+4].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of tetracopper;tetrakis(3-[3-[(2,3-dioxidophenyl)methylideneamino]propyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);bis(uranium(4+))?
The InChIKey is IOLJUZDCYCTECC-QZFJBLSASA-A. The full InChI is InChI=1S/4C17H18N2O4.4C5H5N.4Cu.2U/c4*20-14-6-1-4-12(16(14)22)10-18-8-3-9-19-11-13-5-2-7-15(21)17(13)23;4*1-2-4-6-5-3-1;;;;;;/h4*1-2,4-7,10-11,20-23H,3,8-9H2;4*1-5H;;;;;;/q;;;;;;;;4*+2;2*+4/p-16/b2*18-10+,19-11+;2*18-10-,19-11-;;;;;;;;;;.
What are the key properties of tetracopper;tetrakis(3-[3-[(2,3-dioxidophenyl)methylideneamino]propyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);bis(uranium(4+))?
tetracopper;tetrakis(3-[3-[(2,3-dioxidophenyl)methylideneamino]propyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);bis(uranium(4+)) has a molecular weight of 2287.89 g/mol, XLogP of 3.95, 24 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;tetrakis(3-[3-[(2,3-dioxidophenyl)methylideneamino]propyliminomethyl]benzene-1,2-diolate);tetrakis(pyridine);bis(uranium(4+)) is sourced from PubChem (CID 139155248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).