dizinc;tetrakis(2-nitrobenzoate);bis(pyridine)

C38H26N6O16Zn2 — CID 139068761

IUPACdizinc;tetrakis(2-nitrobenzoate);bis(pyridine)
SMILESO=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].[Zn+2].[Zn+2].c1ccncc1.c1ccncc1
InChIInChI=1S/4C7H5NO4.2C5H5N.2Zn/c4*9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-4-6-5-3-1;;/h4*1-4H,(H,9,10);2*1-5H;;/q;;;;;;2*+2/p-4
InChIKeyNLKKRZXWOXJCFZ-UHFFFAOYSA-J
MW953.43 g/mol
LogP1.99
Rot. Bonds8

About dizinc;tetrakis(2-nitrobenzoate);bis(pyridine)

dizinc;tetrakis(2-nitrobenzoate);bis(pyridine) (PubChem CID 139068761) has the molecular formula C38H26N6O16Zn2 and a molecular weight of 953.43 g/mol. Its IUPAC name is dizinc;tetrakis(2-nitrobenzoate);bis(pyridine).

Molecular Properties

Compound Namedizinc;tetrakis(2-nitrobenzoate);bis(pyridine)
PubChem CID139068761
Molecular FormulaC38H26N6O16Zn2
Molecular Weight953.43 g/mol
Exact Mass950.00
IUPAC Namedizinc;tetrakis(2-nitrobenzoate);bis(pyridine)
SMILESO=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].[Zn+2].[Zn+2].c1ccncc1.c1ccncc1
InChIInChI=1S/4C7H5NO4.2C5H5N.2Zn/c4*9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-4-6-5-3-1;;/h4*1-4H,(H,9,10);2*1-5H;;/q;;;;;;2*+2/p-4
InChIKeyNLKKRZXWOXJCFZ-UHFFFAOYSA-J
XLogP1.99
TPSA358.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.43
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-[Phenyl(pyridin-4-YL)methylidene]amino 2-nitrobenzoate
CID 5765522
N'-[(2-nitrobenzoyl)oxy]-3-pyridinecarboximidamide
CID 9567274
[[Amino(pyridin-3-yl)methylidene]amino] 2-nitrobenzoate
CID 2869278
2-Nitrobenzoic acid--2-oxo-2lambda~5~-isoquinoline (1/1)
CID 71412897
4,4'-Bipyridine-2-nitrobenzonic acid (1/2)
CID 86230699
dizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate
CID 139048284
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
dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate
CID 139065170
Aquabis(2-nitrobenzoato-kappaO)bis(pyridine-kN)copper(II)
CID 139069436
trans,trans,trans-Diaquabis(nicotinamide-kappaN)bis(2-nitrobenzoato-kappaO)copper(II)
CID 139076252

Frequently Asked Questions

What is the IUPAC name of dizinc;tetrakis(2-nitrobenzoate);bis(pyridine)?
The IUPAC name of dizinc;tetrakis(2-nitrobenzoate);bis(pyridine) (CID 139068761) is dizinc;tetrakis(2-nitrobenzoate);bis(pyridine).
What is the SMILES notation for dizinc;tetrakis(2-nitrobenzoate);bis(pyridine)?
The canonical SMILES for dizinc;tetrakis(2-nitrobenzoate);bis(pyridine) is O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].[Zn+2].[Zn+2].c1ccncc1.c1ccncc1.
What is the InChIKey of dizinc;tetrakis(2-nitrobenzoate);bis(pyridine)?
The InChIKey is NLKKRZXWOXJCFZ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H5NO4.2C5H5N.2Zn/c4*9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-4-6-5-3-1;;/h4*1-4H,(H,9,10);2*1-5H;;/q;;;;;;2*+2/p-4.
What are the key properties of dizinc;tetrakis(2-nitrobenzoate);bis(pyridine)?
dizinc;tetrakis(2-nitrobenzoate);bis(pyridine) has a molecular weight of 953.43 g/mol, XLogP of 1.99, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;tetrakis(2-nitrobenzoate);bis(pyridine) is sourced from PubChem (CID 139068761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).