bis(manganese(2+));tetrakis(4-methylpyridine);tetrakis(4-nitrobenzoate)

C52H44Mn2N8O16 — CID 139088179

IUPACbis(manganese(2+));tetrakis(4-methylpyridine);tetrakis(4-nitrobenzoate)
SMILESCc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.O=C([O-])c1ccc([N+](=O)[O-])cc1.O=C([O-])c1ccc([N+](=O)[O-])cc1.O=C([O-])c1ccc([N+](=O)[O-])cc1.O=C([O-])c1ccc([N+](=O)[O-])cc1.[Mn+2].[Mn+2]
InChIInChI=1S/4C7H5NO4.4C6H7N.2Mn/c4*9-7(10)5-1-3-6(4-2-5)8(11)12;4*1-6-2-4-7-5-3-6;;/h4*1-4H,(H,9,10);4*2-5H,1H3;;/q;;;;;;;;2*+2/p-4
InChIKeyYOHQBFRRKNTTNF-UHFFFAOYSA-J
MW1146.84 g/mol
LogP5.39
Rot. Bonds8

About bis(manganese(2+));tetrakis(4-methylpyridine);tetrakis(4-nitrobenzoate)

bis(manganese(2+));tetrakis(4-methylpyridine);tetrakis(4-nitrobenzoate) (PubChem CID 139088179) has the molecular formula C52H44Mn2N8O16 and a molecular weight of 1146.84 g/mol. Its IUPAC name is bis(manganese(2+));tetrakis(4-methylpyridine);tetrakis(4-nitrobenzoate).

Molecular Properties

Compound Namebis(manganese(2+));tetrakis(4-methylpyridine);tetrakis(4-nitrobenzoate)
PubChem CID139088179
Molecular FormulaC52H44Mn2N8O16
Molecular Weight1146.84 g/mol
Exact Mass1146.16
IUPAC Namebis(manganese(2+));tetrakis(4-methylpyridine);tetrakis(4-nitrobenzoate)
SMILESCc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.O=C([O-])c1ccc([N+](=O)[O-])cc1.O=C([O-])c1ccc([N+](=O)[O-])cc1.O=C([O-])c1ccc([N+](=O)[O-])cc1.O=C([O-])c1ccc([N+](=O)[O-])cc1.[Mn+2].[Mn+2]
InChIInChI=1S/4C7H5NO4.4C6H7N.2Mn/c4*9-7(10)5-1-3-6(4-2-5)8(11)12;4*1-6-2-4-7-5-3-6;;/h4*1-4H,(H,9,10);4*2-5H,1H3;;/q;;;;;;;;2*+2/p-4
InChIKeyYOHQBFRRKNTTNF-UHFFFAOYSA-J
XLogP5.39
TPSA384.64 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.84
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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

Bis(4-nitrobenzoic acid);2-pyridin-2-ylpyridine
CID 86192754
copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-nitrobenzoate);dihydrate
CID 139055588
Di-mu-acetato-bis[bis(4-aminobenzoato)(2,2'-bipyridyl)manganese(II)]
CID 139059505
(methanol)tetrakis(mu-p-nitrobenzoato-kappa^2^O,O')(pyridine)dirhodium(II)(Rh-Rh) dichloromethane solvate, [Rh~2~(C~7~H~4~NO~4~)~4~(C~2~H~4~O)(C~5~H~5~N)].CH~2~Cl~2~
CID 139059914
tetrasilver;tetrakis(4-nitrobenzoate);bis(N-pyridin-2-ylpyridin-2-amine)
CID 139060038
Tetrakis(mu-2-nitrobenzoato-kappa^2^O:O')bis[(pyridine-kappaN)zinc(II)]
CID 139068761
Di-mu-benzoato-bis[benzoatodipyridinemanganese(II)]
CID 139070751
4,4'-Bipyridinium bis(perchlorate)-4-aminobenzoic acid-4,4'-bipyridine-water (1/4/2/2)
CID 139075878
Tetrakis[mu-4-(diethylamino)benzoato-kappa^2^O:O']bis[(N,N-diethylnicotinamide-kappaN^1^)zinc(II)]
CID 139076970
Tetra-mu-benzoato-bis{[trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene]zinc(II)}
CID 139077850
Tetrakis[mu-4-(dimethylamino)benzoato-kappa^2^O:O']bis[(N,N-diethylnicotinamide-kappaN^1^)zinc(II)]
CID 139078046
Cobalt(II) Dimer
CID 139086413

Frequently Asked Questions

What is the IUPAC name of bis(manganese(2+));tetrakis(4-methylpyridine);tetrakis(4-nitrobenzoate)?
The IUPAC name of bis(manganese(2+));tetrakis(4-methylpyridine);tetrakis(4-nitrobenzoate) (CID 139088179) is bis(manganese(2+));tetrakis(4-methylpyridine);tetrakis(4-nitrobenzoate).
What is the SMILES notation for bis(manganese(2+));tetrakis(4-methylpyridine);tetrakis(4-nitrobenzoate)?
The canonical SMILES for bis(manganese(2+));tetrakis(4-methylpyridine);tetrakis(4-nitrobenzoate) is Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.O=C([O-])c1ccc([N+](=O)[O-])cc1.O=C([O-])c1ccc([N+](=O)[O-])cc1.O=C([O-])c1ccc([N+](=O)[O-])cc1.O=C([O-])c1ccc([N+](=O)[O-])cc1.[Mn+2].[Mn+2].
What is the InChIKey of bis(manganese(2+));tetrakis(4-methylpyridine);tetrakis(4-nitrobenzoate)?
The InChIKey is YOHQBFRRKNTTNF-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H5NO4.4C6H7N.2Mn/c4*9-7(10)5-1-3-6(4-2-5)8(11)12;4*1-6-2-4-7-5-3-6;;/h4*1-4H,(H,9,10);4*2-5H,1H3;;/q;;;;;;;;2*+2/p-4.
What are the key properties of bis(manganese(2+));tetrakis(4-methylpyridine);tetrakis(4-nitrobenzoate)?
bis(manganese(2+));tetrakis(4-methylpyridine);tetrakis(4-nitrobenzoate) has a molecular weight of 1146.84 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(manganese(2+));tetrakis(4-methylpyridine);tetrakis(4-nitrobenzoate) is sourced from PubChem (CID 139088179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).