bis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate

C40H36Mn2N8O13 — CID 139168657

IUPACbis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate
SMILESCC#N.CC#N.COc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mn+3].[Mn+3].[O-2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.2C8H8O3.2C2H3N.2Mn.2NO3.O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-11-7-4-2-3-6(5-7)8(9)10;2*1-2-3;;;2*2-1(3)4;/h2*1-8H;2*2-5H,1H3,(H,9,10);2*1H3;;;;;/q;;;;;;2*+3;2*-1;-2/p-2
InChIKeyDPSZPBGCNXVGMY-UHFFFAOYSA-L
MW946.65 g/mol
LogP4.86
Rot. Bonds6

About bis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate

bis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate (PubChem CID 139168657) has the molecular formula C40H36Mn2N8O13 and a molecular weight of 946.65 g/mol. Its IUPAC name is bis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate.

Molecular Properties

Compound Namebis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate
PubChem CID139168657
Molecular FormulaC40H36Mn2N8O13
Molecular Weight946.65 g/mol
Exact Mass946.12
IUPAC Namebis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate
SMILESCC#N.CC#N.COc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mn+3].[Mn+3].[O-2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.2C8H8O3.2C2H3N.2Mn.2NO3.O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-11-7-4-2-3-6(5-7)8(9)10;2*1-2-3;;;2*2-1(3)4;/h2*1-8H;2*2-5H,1H3,(H,9,10);2*1H3;;;;;/q;;;;;;2*+3;2*-1;-2/p-2
InChIKeyDPSZPBGCNXVGMY-UHFFFAOYSA-L
XLogP4.86
TPSA358.76 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.65
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze bis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate with MolForge

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Related Compounds

(4'-Allyloxy-2,2':6',2''-terpyridine-kappa^3^N,N',N'') (dibenzoylmethanido-kappa^2^O,O')bis(nitrato-kappa^2^O,O') neodymium(III) acetonitrile solvate
CID 139078165
(4'-Allyloxy-2,2':6',2''-terpyridine)(dibenzoylmethanido)dinitratoerbium(III) acetonitrile solvate
CID 139078363
(2,2'-Bipyridine-kappa^2^N,N')bis(3-methoxybenzoato-kappa^2^O^1^,O^1'^)copper(II) monohydrate
CID 139080745
Bis(manganese(2+));bis(4-methoxybenzoate);tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 139169985
Bis(manganese(2+));bis(2-methoxybenzoate);tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 139169987
Bis(manganese(2+));bis(3-methoxybenzoate);tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 139169988
Bis(acetonitrile);bis(manganese(3+));bis(2-methylbenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate
CID 139172973
Bis(2,6-dimethoxybenzoate);2,6-dipyridin-2-ylpyridine;manganese(2+)
CID 139175464
Hexakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(2-pyridin-2-ylpyridine)
CID 139206084
Hexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+))
CID 139206112
Tetrakis(2,3-dimethoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+));dinitrate
CID 139206134
Dioxidanium;dizinc;bis(3-(3-carboxylatophenoxy)-5-(3-carboxyphenoxy)benzoate);bis(2-pyridin-2-ylpyridine)
CID 168341502

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate?
The IUPAC name of bis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate (CID 139168657) is bis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate.
What is the SMILES notation for bis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate?
The canonical SMILES for bis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate is CC#N.CC#N.COc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mn+3].[Mn+3].[O-2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate?
The InChIKey is DPSZPBGCNXVGMY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H8N2.2C8H8O3.2C2H3N.2Mn.2NO3.O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-11-7-4-2-3-6(5-7)8(9)10;2*1-2-3;;;2*2-1(3)4;/h2*1-8H;2*2-5H,1H3,(H,9,10);2*1H3;;;;;/q;;;;;;2*+3;2*-1;-2/p-2.
What are the key properties of bis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate?
bis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate has a molecular weight of 946.65 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate is sourced from PubChem (CID 139168657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).