tricopper;bis((NE,1Z,2E)-N-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]-2-hydroxyiminopropanehydrazonate);methanol;tetranitrate

C32H42Cu3N16O20 — CID 139170094

IUPACtricopper;bis((NE,1Z,2E)-N-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]-2-hydroxyiminopropanehydrazonate);methanol;tetranitrate
SMILESCC(=N\O)/C([O-])=N/N=C(/N)c1cccc(-c2ccccn2)n1.CC(=N\O)/C([O-])=N/N=C(/N)c1cccc(-c2ccccn2)n1.CO.CO.CO.CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/2C14H14N6O2.4CH4O.3Cu.4NO3/c2*1-9(20-22)14(21)19-18-13(15)12-7-4-6-11(17-12)10-5-2-3-8-16-10;4*1-2;;;;4*2-1(3)4/h2*2-8,22H,1H3,(H2,15,18)(H,19,21);4*2H,1H3;;;;;;;/q;;;;;;3*+2;4*-1/p-2/b2*20-9+;;;;;;;;;;;
InChIKeySHJKMRCKACMJAI-NZNYZZMDSA-L
MW1161.42 g/mol
LogP-1.78
Rot. Bonds8

About tricopper;bis((NE,1Z,2E)-N-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]-2-hydroxyiminopropanehydrazonate);methanol;tetranitrate

tricopper;bis((NE,1Z,2E)-N-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]-2-hydroxyiminopropanehydrazonate);methanol;tetranitrate (PubChem CID 139170094) has the molecular formula C32H42Cu3N16O20 and a molecular weight of 1161.42 g/mol. Its IUPAC name is tricopper;bis((NE,1Z,2E)-N-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]-2-hydroxyiminopropanehydrazonate);methanol;tetranitrate.

Molecular Properties

Compound Nametricopper;bis((NE,1Z,2E)-N-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]-2-hydroxyiminopropanehydrazonate);methanol;tetranitrate
PubChem CID139170094
Molecular FormulaC32H42Cu3N16O20
Molecular Weight1161.42 g/mol
Exact Mass1159.06
IUPAC Nametricopper;bis((NE,1Z,2E)-N-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]-2-hydroxyiminopropanehydrazonate);methanol;tetranitrate
SMILESCC(=N\O)/C([O-])=N/N=C(/N)c1cccc(-c2ccccn2)n1.CC(=N\O)/C([O-])=N/N=C(/N)c1cccc(-c2ccccn2)n1.CO.CO.CO.CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/2C14H14N6O2.4CH4O.3Cu.4NO3/c2*1-9(20-22)14(21)19-18-13(15)12-7-4-6-11(17-12)10-5-2-3-8-16-10;4*1-2;;;;4*2-1(3)4/h2*2-8,22H,1H3,(H2,15,18)(H,19,21);4*2H,1H3;;;;;;;/q;;;;;;3*+2;4*-1/p-2/b2*20-9+;;;;;;;;;;;
InChIKeySHJKMRCKACMJAI-NZNYZZMDSA-L
XLogP-1.78
TPSA610.06 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.42
LogP ≤ 5-1.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 tricopper;bis((NE,1Z,2E)-N-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]-2-hydroxyiminopropanehydrazonate);methanol;tetranitrate?
The IUPAC name of tricopper;bis((NE,1Z,2E)-N-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]-2-hydroxyiminopropanehydrazonate);methanol;tetranitrate (CID 139170094) is tricopper;bis((NE,1Z,2E)-N-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]-2-hydroxyiminopropanehydrazonate);methanol;tetranitrate.
What is the SMILES notation for tricopper;bis((NE,1Z,2E)-N-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]-2-hydroxyiminopropanehydrazonate);methanol;tetranitrate?
The canonical SMILES for tricopper;bis((NE,1Z,2E)-N-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]-2-hydroxyiminopropanehydrazonate);methanol;tetranitrate is CC(=N\O)/C([O-])=N/N=C(/N)c1cccc(-c2ccccn2)n1.CC(=N\O)/C([O-])=N/N=C(/N)c1cccc(-c2ccccn2)n1.CO.CO.CO.CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].
What is the InChIKey of tricopper;bis((NE,1Z,2E)-N-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]-2-hydroxyiminopropanehydrazonate);methanol;tetranitrate?
The InChIKey is SHJKMRCKACMJAI-NZNYZZMDSA-L. The full InChI is InChI=1S/2C14H14N6O2.4CH4O.3Cu.4NO3/c2*1-9(20-22)14(21)19-18-13(15)12-7-4-6-11(17-12)10-5-2-3-8-16-10;4*1-2;;;;4*2-1(3)4/h2*2-8,22H,1H3,(H2,15,18)(H,19,21);4*2H,1H3;;;;;;;/q;;;;;;3*+2;4*-1/p-2/b2*20-9+;;;;;;;;;;;.
What are the key properties of tricopper;bis((NE,1Z,2E)-N-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]-2-hydroxyiminopropanehydrazonate);methanol;tetranitrate?
tricopper;bis((NE,1Z,2E)-N-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]-2-hydroxyiminopropanehydrazonate);methanol;tetranitrate has a molecular weight of 1161.42 g/mol, XLogP of -1.78, 8 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;bis((NE,1Z,2E)-N-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]-2-hydroxyiminopropanehydrazonate);methanol;tetranitrate is sourced from PubChem (CID 139170094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).