tris(chromium(2+));tetrakis(dipyridin-2-ylazanide);ethoxyethane;dinitrate

C44H42Cr3N14O7 — CID 139119133

IUPACtris(chromium(2+));tetrakis(dipyridin-2-ylazanide);ethoxyethane;dinitrate
SMILESCCOCC.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cr+2].[Cr+2].[Cr+2].c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1
InChIInChI=1S/4C10H8N3.C4H10O.3Cr.2NO3/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;1-3-5-4-2;;;;2*2-1(3)4/h4*1-8H;3-4H2,1-2H3;;;;;/q4*-1;;3*+2;2*-1
InChIKeyLEXIHXLLFAQUCT-UHFFFAOYSA-N
MW1034.90 g/mol
LogP11.81
Rot. Bonds10

About tris(chromium(2+));tetrakis(dipyridin-2-ylazanide);ethoxyethane;dinitrate

tris(chromium(2+));tetrakis(dipyridin-2-ylazanide);ethoxyethane;dinitrate (PubChem CID 139119133) has the molecular formula C44H42Cr3N14O7 and a molecular weight of 1034.90 g/mol. Its IUPAC name is tris(chromium(2+));tetrakis(dipyridin-2-ylazanide);ethoxyethane;dinitrate.

Molecular Properties

Compound Nametris(chromium(2+));tetrakis(dipyridin-2-ylazanide);ethoxyethane;dinitrate
PubChem CID139119133
Molecular FormulaC44H42Cr3N14O7
Molecular Weight1034.90 g/mol
Exact Mass1034.16
IUPAC Nametris(chromium(2+));tetrakis(dipyridin-2-ylazanide);ethoxyethane;dinitrate
SMILESCCOCC.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cr+2].[Cr+2].[Cr+2].c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1
InChIInChI=1S/4C10H8N3.C4H10O.3Cr.2NO3/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;1-3-5-4-2;;;;2*2-1(3)4/h4*1-8H;3-4H2,1-2H3;;;;;/q4*-1;;3*+2;2*-1
InChIKeyLEXIHXLLFAQUCT-UHFFFAOYSA-N
XLogP11.81
TPSA301.15 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.90
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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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Frequently Asked Questions

What is the IUPAC name of tris(chromium(2+));tetrakis(dipyridin-2-ylazanide);ethoxyethane;dinitrate?
The IUPAC name of tris(chromium(2+));tetrakis(dipyridin-2-ylazanide);ethoxyethane;dinitrate (CID 139119133) is tris(chromium(2+));tetrakis(dipyridin-2-ylazanide);ethoxyethane;dinitrate.
What is the SMILES notation for tris(chromium(2+));tetrakis(dipyridin-2-ylazanide);ethoxyethane;dinitrate?
The canonical SMILES for tris(chromium(2+));tetrakis(dipyridin-2-ylazanide);ethoxyethane;dinitrate is CCOCC.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cr+2].[Cr+2].[Cr+2].c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.
What is the InChIKey of tris(chromium(2+));tetrakis(dipyridin-2-ylazanide);ethoxyethane;dinitrate?
The InChIKey is LEXIHXLLFAQUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H8N3.C4H10O.3Cr.2NO3/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;1-3-5-4-2;;;;2*2-1(3)4/h4*1-8H;3-4H2,1-2H3;;;;;/q4*-1;;3*+2;2*-1.
What are the key properties of tris(chromium(2+));tetrakis(dipyridin-2-ylazanide);ethoxyethane;dinitrate?
tris(chromium(2+));tetrakis(dipyridin-2-ylazanide);ethoxyethane;dinitrate has a molecular weight of 1034.90 g/mol, XLogP of 11.81, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(chromium(2+));tetrakis(dipyridin-2-ylazanide);ethoxyethane;dinitrate is sourced from PubChem (CID 139119133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).