dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate

C48H48N4O10Zn2 — CID 139065170

IUPACdizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2].[Zn+2]
InChIInChI=1S/2C10H14N2O.4C7H6O2.2Zn/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;4*8-7(9)6-4-2-1-3-5-6;;/h2*5-8H,3-4H2,1-2H3;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4
InChIKeyGNEYACKCJWYMBW-UHFFFAOYSA-J
MW971.71 g/mol
LogP3.32
Rot. Bonds10

About dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate

dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate (PubChem CID 139065170) has the molecular formula C48H48N4O10Zn2 and a molecular weight of 971.71 g/mol. Its IUPAC name is dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate.

Molecular Properties

Compound Namedizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate
PubChem CID139065170
Molecular FormulaC48H48N4O10Zn2
Molecular Weight971.71 g/mol
Exact Mass968.20
IUPAC Namedizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate
SMILESCCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2].[Zn+2]
InChIInChI=1S/2C10H14N2O.4C7H6O2.2Zn/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;4*8-7(9)6-4-2-1-3-5-6;;/h2*5-8H,3-4H2,1-2H3;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4
InChIKeyGNEYACKCJWYMBW-UHFFFAOYSA-J
XLogP3.32
TPSA226.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.71
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-[(8aS)-2-[5-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 134816357
Triphenylantimony bis(nicotinate)
CID 16696457
[Tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-lambda5-stibanyl] pyridine-3-carboxylate
CID 16696458
Hexadecylpyridinium bromide benzoate
CID 129705182
dizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate
CID 139048284
dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrakis(4-hydroxybenzoate);dihydrate
CID 139054885
bis[(benzoato-O,O')bis(nicotinamide-N)]copper(II)
CID 139054914
copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate
CID 139055182
copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-nitrobenzoate);dihydrate
CID 139055588
Tetrakis(mu-benzoato-kappa^2^O:O)bis{[4-(dimethylamino)pyridine-kappaN^1^]copper(II)}
CID 139060226
Dicopper;bis(3-methylpyridine);tetrabenzoate
CID 139063115
Tetrakis(mu-benzoylformato-O,O')-bis(3-picoline)dicopper(II) monobenzene solvate
CID 139063362

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate?
The IUPAC name of dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate (CID 139065170) is dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate.
What is the SMILES notation for dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate?
The canonical SMILES for dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate is CCN(CC)C(=O)c1cccnc1.CCN(CC)C(=O)c1cccnc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate?
The InChIKey is GNEYACKCJWYMBW-UHFFFAOYSA-J. The full InChI is InChI=1S/2C10H14N2O.4C7H6O2.2Zn/c2*1-3-12(4-2)10(13)9-6-5-7-11-8-9;4*8-7(9)6-4-2-1-3-5-6;;/h2*5-8H,3-4H2,1-2H3;4*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4.
What are the key properties of dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate?
dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate has a molecular weight of 971.71 g/mol, XLogP of 3.32, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate is sourced from PubChem (CID 139065170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).