tetracopper;tetrakis(N,N-dimethylformamide);octakis(2-phenylacetate)

C76H84Cu4N4O20 — CID 139068654

IUPACtetracopper;tetrakis(N,N-dimethylformamide);octakis(2-phenylacetate)
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/8C8H8O2.4C3H7NO.4Cu/c8*9-8(10)6-7-4-2-1-3-5-7;4*1-4(2)3-5;;;;/h8*1-5H,6H2,(H,9,10);4*3H,1-2H3;;;;/q;;;;;;;;;;;;4*+2/p-8
InChIKeySEFVGWOBLLYSPL-UHFFFAOYSA-F
MW1627.70 g/mol
LogP-1.36
Rot. Bonds20

About tetracopper;tetrakis(N,N-dimethylformamide);octakis(2-phenylacetate)

tetracopper;tetrakis(N,N-dimethylformamide);octakis(2-phenylacetate) (PubChem CID 139068654) has the molecular formula C76H84Cu4N4O20 and a molecular weight of 1627.70 g/mol. Its IUPAC name is tetracopper;tetrakis(N,N-dimethylformamide);octakis(2-phenylacetate).

Molecular Properties

Compound Nametetracopper;tetrakis(N,N-dimethylformamide);octakis(2-phenylacetate)
PubChem CID139068654
Molecular FormulaC76H84Cu4N4O20
Molecular Weight1627.70 g/mol
Exact Mass1624.29
IUPAC Nametetracopper;tetrakis(N,N-dimethylformamide);octakis(2-phenylacetate)
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/8C8H8O2.4C3H7NO.4Cu/c8*9-8(10)6-7-4-2-1-3-5-7;4*1-4(2)3-5;;;;/h8*1-5H,6H2,(H,9,10);4*3H,1-2H3;;;;/q;;;;;;;;;;;;4*+2/p-8
InChIKeySEFVGWOBLLYSPL-UHFFFAOYSA-F
XLogP-1.36
TPSA402.28 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001627.70
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

Tetrakis(mu-naphthalene-1-acetato-kappa^2^O:O')bis[(N,N-dimethylformamide-kappaO)copper(II)] N,N-dimethylformamide disolvate
CID 139070554
Tetrakis(mu-naphthalene-1-acetato-kappa^2^O:O')bis[(N,N-dimethylformamide-kappaO)copper(II)]
CID 139083190
dicopper;bis(N,N-dimethylformamide);tetrabenzoate
CID 139134266
dicopper;hexakis(N,N-dimethylformamide);tetrakis(4-iodobenzoate)
CID 139196840
[Cu~2~(Ibuprofenate)~4~(DMF)~2~] . xDMF
CID 139206931
tetracopper;tetrakis(3-[2-[3-[2-(3-carboxylatophenyl)ethynyl]phenyl]ethynyl]benzoate);tetrakis(N,N-dimethylformamide)
CID 168350387

Frequently Asked Questions

What is the IUPAC name of tetracopper;tetrakis(N,N-dimethylformamide);octakis(2-phenylacetate)?
The IUPAC name of tetracopper;tetrakis(N,N-dimethylformamide);octakis(2-phenylacetate) (CID 139068654) is tetracopper;tetrakis(N,N-dimethylformamide);octakis(2-phenylacetate).
What is the SMILES notation for tetracopper;tetrakis(N,N-dimethylformamide);octakis(2-phenylacetate)?
The canonical SMILES for tetracopper;tetrakis(N,N-dimethylformamide);octakis(2-phenylacetate) is CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].
What is the InChIKey of tetracopper;tetrakis(N,N-dimethylformamide);octakis(2-phenylacetate)?
The InChIKey is SEFVGWOBLLYSPL-UHFFFAOYSA-F. The full InChI is InChI=1S/8C8H8O2.4C3H7NO.4Cu/c8*9-8(10)6-7-4-2-1-3-5-7;4*1-4(2)3-5;;;;/h8*1-5H,6H2,(H,9,10);4*3H,1-2H3;;;;/q;;;;;;;;;;;;4*+2/p-8.
What are the key properties of tetracopper;tetrakis(N,N-dimethylformamide);octakis(2-phenylacetate)?
tetracopper;tetrakis(N,N-dimethylformamide);octakis(2-phenylacetate) has a molecular weight of 1627.70 g/mol, XLogP of -1.36, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;tetrakis(N,N-dimethylformamide);octakis(2-phenylacetate) is sourced from PubChem (CID 139068654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).