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

C40H36Mn2N8O11 — CID 139172973

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

bis(acetonitrile);bis(manganese(3+));bis(2-methylbenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate (PubChem CID 139172973) has the molecular formula C40H36Mn2N8O11 and a molecular weight of 914.65 g/mol. Its IUPAC name is bis(acetonitrile);bis(manganese(3+));bis(2-methylbenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate.

Molecular Properties

• Compound Name: bis(acetonitrile);bis(manganese(3+));bis(2-methylbenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate
• PubChem CID: 139172973
• Molecular Formula: C40H36Mn2N8O11
• Molecular Weight: 914.65 g/mol
• Exact Mass: 914.13
• IUPAC Name: bis(acetonitrile);bis(manganese(3+));bis(2-methylbenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate
• SMILES: CC#N.CC#N.Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mn+3].[Mn+3].[O-2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/2C10H8N2.2C8H8O2.2C2H3N.2Mn.2NO3.O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-6-4-2-3-5-7(6)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
• InChIKey: MGZFMUUGEKZRRN-UHFFFAOYSA-L
• XLogP: 5.46
• TPSA: 340.30 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(manganese(3+));bis(2-methylbenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate?

The IUPAC name of bis(acetonitrile);bis(manganese(3+));bis(2-methylbenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate (CID 139172973) is bis(acetonitrile);bis(manganese(3+));bis(2-methylbenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate.

What is the SMILES notation for bis(acetonitrile);bis(manganese(3+));bis(2-methylbenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate?

The canonical SMILES for bis(acetonitrile);bis(manganese(3+));bis(2-methylbenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate is CC#N.CC#N.Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].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(2-methylbenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate?

The InChIKey is MGZFMUUGEKZRRN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H8N2.2C8H8O2.2C2H3N.2Mn.2NO3.O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-6-4-2-3-5-7(6)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(2-methylbenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate?

bis(acetonitrile);bis(manganese(3+));bis(2-methylbenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate has a molecular weight of 914.65 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);bis(manganese(3+));bis(2-methylbenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate is sourced from PubChem (CID 139172973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).