bis(cadmium(2+));tetrakis(3-nitrobenzoate);tetrakis(pyridine-3-carbonitrile)

C52H32Cd2N12O16 — CID 139088291

IUPACbis(cadmium(2+));tetrakis(3-nitrobenzoate);tetrakis(pyridine-3-carbonitrile)
SMILESN#Cc1cccnc1.N#Cc1cccnc1.N#Cc1cccnc1.N#Cc1cccnc1.O=C([O-])c1cccc([N+](=O)[O-])c1.O=C([O-])c1cccc([N+](=O)[O-])c1.O=C([O-])c1cccc([N+](=O)[O-])c1.O=C([O-])c1cccc([N+](=O)[O-])c1.[Cd+2].[Cd+2]
InChIInChI=1S/4C7H5NO4.4C6H4N2.2Cd/c4*9-7(10)5-2-1-3-6(4-5)8(11)12;4*7-4-6-2-1-3-8-5-6;;/h4*1-4H,(H,9,10);4*1-3,5H;;/q;;;;;;;;2*+2/p-4
InChIKeyYHSRHUXZYUVGRH-UHFFFAOYSA-J
MW1305.72 g/mol
LogP3.64
Rot. Bonds8

About bis(cadmium(2+));tetrakis(3-nitrobenzoate);tetrakis(pyridine-3-carbonitrile)

bis(cadmium(2+));tetrakis(3-nitrobenzoate);tetrakis(pyridine-3-carbonitrile) (PubChem CID 139088291) has the molecular formula C52H32Cd2N12O16 and a molecular weight of 1305.72 g/mol. Its IUPAC name is bis(cadmium(2+));tetrakis(3-nitrobenzoate);tetrakis(pyridine-3-carbonitrile).

Molecular Properties

Compound Namebis(cadmium(2+));tetrakis(3-nitrobenzoate);tetrakis(pyridine-3-carbonitrile)
PubChem CID139088291
Molecular FormulaC52H32Cd2N12O16
Molecular Weight1305.72 g/mol
Exact Mass1308.01
IUPAC Namebis(cadmium(2+));tetrakis(3-nitrobenzoate);tetrakis(pyridine-3-carbonitrile)
SMILESN#Cc1cccnc1.N#Cc1cccnc1.N#Cc1cccnc1.N#Cc1cccnc1.O=C([O-])c1cccc([N+](=O)[O-])c1.O=C([O-])c1cccc([N+](=O)[O-])c1.O=C([O-])c1cccc([N+](=O)[O-])c1.O=C([O-])c1cccc([N+](=O)[O-])c1.[Cd+2].[Cd+2]
InChIInChI=1S/4C7H5NO4.4C6H4N2.2Cd/c4*9-7(10)5-2-1-3-6(4-5)8(11)12;4*7-4-6-2-1-3-8-5-6;;/h4*1-4H,(H,9,10);4*1-3,5H;;/q;;;;;;;;2*+2/p-4
InChIKeyYHSRHUXZYUVGRH-UHFFFAOYSA-J
XLogP3.64
TPSA479.80 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001305.72
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

Tetrakis(mu-2-nitrobenzoato-kappa^2^O:O')bis[(pyridine-kappaN)zinc(II)]
CID 139068761
Dicopper;tetrakis(4-cyanobenzoate);tetrakis(pyridin-3-amine)
CID 139069068
Di-mu-benzoato-bis[benzoatodipyridinemanganese(II)]
CID 139070751
Tetra-mu-benzoato-bis{[trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene]zinc(II)}
CID 139077850
4,4'-Bipyridine-3-nitrobenzoic acid (1/2)
CID 139078391
Bis(mu-4-nitrobenzoato-kappa^2^O:O')bis[bis(4-methylpyridine-kappaN)(4-nitrobenzoato-kappa^2^O,O')manganese(II)]
CID 139088179
Bis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium)
CID 139176745
mu-aqua-(bis(mu-2-nitrobenzoato-kappa^2^O:O')(bis(2-nitrobenzoato-kappaO)tetrakis[(pyridine-kappaN)]dicopper(II)
CID 139206949
Dicopper;tetrakis(3,5-dinitrobenzoate);bis(2-pyridin-2-ylpyridine)
CID 168308495
Diaquabis(1,2-di-4-pyridylethane-kappaN)bis(2-nitrobenzoate-kappaO)manganese(II)
CID 168309090
(mu-4,4'-Bipyridine-kappa^2^N:N')bis[triaqua(4,4'-bipyridine-kappaN)(3-nitrophthalato-kappaO^2^)cobalt(II)]
CID 168309717
tetrakis(4-nitrobenzoic acid);tris(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
CID 168338955

Frequently Asked Questions

What is the IUPAC name of bis(cadmium(2+));tetrakis(3-nitrobenzoate);tetrakis(pyridine-3-carbonitrile)?
The IUPAC name of bis(cadmium(2+));tetrakis(3-nitrobenzoate);tetrakis(pyridine-3-carbonitrile) (CID 139088291) is bis(cadmium(2+));tetrakis(3-nitrobenzoate);tetrakis(pyridine-3-carbonitrile).
What is the SMILES notation for bis(cadmium(2+));tetrakis(3-nitrobenzoate);tetrakis(pyridine-3-carbonitrile)?
The canonical SMILES for bis(cadmium(2+));tetrakis(3-nitrobenzoate);tetrakis(pyridine-3-carbonitrile) is N#Cc1cccnc1.N#Cc1cccnc1.N#Cc1cccnc1.N#Cc1cccnc1.O=C([O-])c1cccc([N+](=O)[O-])c1.O=C([O-])c1cccc([N+](=O)[O-])c1.O=C([O-])c1cccc([N+](=O)[O-])c1.O=C([O-])c1cccc([N+](=O)[O-])c1.[Cd+2].[Cd+2].
What is the InChIKey of bis(cadmium(2+));tetrakis(3-nitrobenzoate);tetrakis(pyridine-3-carbonitrile)?
The InChIKey is YHSRHUXZYUVGRH-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H5NO4.4C6H4N2.2Cd/c4*9-7(10)5-2-1-3-6(4-5)8(11)12;4*7-4-6-2-1-3-8-5-6;;/h4*1-4H,(H,9,10);4*1-3,5H;;/q;;;;;;;;2*+2/p-4.
What are the key properties of bis(cadmium(2+));tetrakis(3-nitrobenzoate);tetrakis(pyridine-3-carbonitrile)?
bis(cadmium(2+));tetrakis(3-nitrobenzoate);tetrakis(pyridine-3-carbonitrile) has a molecular weight of 1305.72 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cadmium(2+));tetrakis(3-nitrobenzoate);tetrakis(pyridine-3-carbonitrile) is sourced from PubChem (CID 139088291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).