tricopper;tris((NE,2Z)-3-hydroxy-4-nitro-N-(1-pyridin-2-ylethylidene)naphthalene-2-carbohydrazonate);trinitrate

C54H39Cu3N15O21 — CID 139041471

IUPACtricopper;tris((NE,2Z)-3-hydroxy-4-nitro-N-(1-pyridin-2-ylethylidene)naphthalene-2-carbohydrazonate);trinitrate
SMILESC/C(=N\N=C(/[O-])c1cc2ccccc2c([N+](=O)[O-])c1O)c1ccccn1.C/C(=N\N=C(/[O-])c1cc2ccccc2c([N+](=O)[O-])c1O)c1ccccn1.C/C(=N\N=C(/[O-])c1cc2ccccc2c([N+](=O)[O-])c1O)c1ccccn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/3C18H14N4O4.3Cu.3NO3/c3*1-11(15-8-4-5-9-19-15)20-21-18(24)14-10-12-6-2-3-7-13(12)16(17(14)23)22(25)26;;;;3*2-1(3)4/h3*2-10,23H,1H3,(H,21,24);;;;;;/q;;;3*+2;3*-1/p-3/b3*20-11+;;;;;;
InChIKeyNFXNREVQIJSBMP-GLXZFRRSSA-K
MW1424.63 g/mol
LogP6.41
Rot. Bonds12

About tricopper;tris((NE,2Z)-3-hydroxy-4-nitro-N-(1-pyridin-2-ylethylidene)naphthalene-2-carbohydrazonate);trinitrate

tricopper;tris((NE,2Z)-3-hydroxy-4-nitro-N-(1-pyridin-2-ylethylidene)naphthalene-2-carbohydrazonate);trinitrate (PubChem CID 139041471) has the molecular formula C54H39Cu3N15O21 and a molecular weight of 1424.63 g/mol. Its IUPAC name is tricopper;tris((NE,2Z)-3-hydroxy-4-nitro-N-(1-pyridin-2-ylethylidene)naphthalene-2-carbohydrazonate);trinitrate.

Molecular Properties

Compound Nametricopper;tris((NE,2Z)-3-hydroxy-4-nitro-N-(1-pyridin-2-ylethylidene)naphthalene-2-carbohydrazonate);trinitrate
PubChem CID139041471
Molecular FormulaC54H39Cu3N15O21
Molecular Weight1424.63 g/mol
Exact Mass1422.03
IUPAC Nametricopper;tris((NE,2Z)-3-hydroxy-4-nitro-N-(1-pyridin-2-ylethylidene)naphthalene-2-carbohydrazonate);trinitrate
SMILESC/C(=N\N=C(/[O-])c1cc2ccccc2c([N+](=O)[O-])c1O)c1ccccn1.C/C(=N\N=C(/[O-])c1cc2ccccc2c([N+](=O)[O-])c1O)c1ccccn1.C/C(=N\N=C(/[O-])c1cc2ccccc2c([N+](=O)[O-])c1O)c1ccccn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/3C18H14N4O4.3Cu.3NO3/c3*1-11(15-8-4-5-9-19-15)20-21-18(24)14-10-12-6-2-3-7-13(12)16(17(14)23)22(25)26;;;;3*2-1(3)4/h3*2-10,23H,1H3,(H,21,24);;;;;;/q;;;3*+2;3*-1/p-3/b3*20-11+;;;;;;
InChIKeyNFXNREVQIJSBMP-GLXZFRRSSA-K
XLogP6.41
TPSA570.72 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.63
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dicopper;bis((NE,2Z)-3-hydroxy-N-(1-pyridin-2-ylethylidene)naphthalene-2-carbohydrazonate);methanol;dinitrate
CID 139041470

Frequently Asked Questions

What is the IUPAC name of tricopper;tris((NE,2Z)-3-hydroxy-4-nitro-N-(1-pyridin-2-ylethylidene)naphthalene-2-carbohydrazonate);trinitrate?
The IUPAC name of tricopper;tris((NE,2Z)-3-hydroxy-4-nitro-N-(1-pyridin-2-ylethylidene)naphthalene-2-carbohydrazonate);trinitrate (CID 139041471) is tricopper;tris((NE,2Z)-3-hydroxy-4-nitro-N-(1-pyridin-2-ylethylidene)naphthalene-2-carbohydrazonate);trinitrate.
What is the SMILES notation for tricopper;tris((NE,2Z)-3-hydroxy-4-nitro-N-(1-pyridin-2-ylethylidene)naphthalene-2-carbohydrazonate);trinitrate?
The canonical SMILES for tricopper;tris((NE,2Z)-3-hydroxy-4-nitro-N-(1-pyridin-2-ylethylidene)naphthalene-2-carbohydrazonate);trinitrate is C/C(=N\N=C(/[O-])c1cc2ccccc2c([N+](=O)[O-])c1O)c1ccccn1.C/C(=N\N=C(/[O-])c1cc2ccccc2c([N+](=O)[O-])c1O)c1ccccn1.C/C(=N\N=C(/[O-])c1cc2ccccc2c([N+](=O)[O-])c1O)c1ccccn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].
What is the InChIKey of tricopper;tris((NE,2Z)-3-hydroxy-4-nitro-N-(1-pyridin-2-ylethylidene)naphthalene-2-carbohydrazonate);trinitrate?
The InChIKey is NFXNREVQIJSBMP-GLXZFRRSSA-K. The full InChI is InChI=1S/3C18H14N4O4.3Cu.3NO3/c3*1-11(15-8-4-5-9-19-15)20-21-18(24)14-10-12-6-2-3-7-13(12)16(17(14)23)22(25)26;;;;3*2-1(3)4/h3*2-10,23H,1H3,(H,21,24);;;;;;/q;;;3*+2;3*-1/p-3/b3*20-11+;;;;;;.
What are the key properties of tricopper;tris((NE,2Z)-3-hydroxy-4-nitro-N-(1-pyridin-2-ylethylidene)naphthalene-2-carbohydrazonate);trinitrate?
tricopper;tris((NE,2Z)-3-hydroxy-4-nitro-N-(1-pyridin-2-ylethylidene)naphthalene-2-carbohydrazonate);trinitrate has a molecular weight of 1424.63 g/mol, XLogP of 6.41, 12 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;tris((NE,2Z)-3-hydroxy-4-nitro-N-(1-pyridin-2-ylethylidene)naphthalene-2-carbohydrazonate);trinitrate is sourced from PubChem (CID 139041471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).