tetracopper;tris(4-fluorobenzoate);tetrakis(pyridin-2-ylmethanolate);nitrate

C45H36Cu4F3N5O13 — CID 139167757

IUPACtetracopper;tris(4-fluorobenzoate);tetrakis(pyridin-2-ylmethanolate);nitrate
SMILESO=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1
InChIInChI=1S/3C7H5FO2.4C6H6NO.4Cu.NO3/c3*8-6-3-1-5(2-4-6)7(9)10;4*8-5-6-3-1-2-4-7-6;;;;;2-1(3)4/h3*1-4H,(H,9,10);4*1-4H,5H2;;;;;/q;;;4*-1;4*+2;-1/p-3
InChIKeyLQJMZWSEGBRUGS-UHFFFAOYSA-K
MW1165.98 g/mol
LogP0.09
Rot. Bonds7

About tetracopper;tris(4-fluorobenzoate);tetrakis(pyridin-2-ylmethanolate);nitrate

tetracopper;tris(4-fluorobenzoate);tetrakis(pyridin-2-ylmethanolate);nitrate (PubChem CID 139167757) has the molecular formula C45H36Cu4F3N5O13 and a molecular weight of 1165.98 g/mol. Its IUPAC name is tetracopper;tris(4-fluorobenzoate);tetrakis(pyridin-2-ylmethanolate);nitrate.

Molecular Properties

Compound Nametetracopper;tris(4-fluorobenzoate);tetrakis(pyridin-2-ylmethanolate);nitrate
PubChem CID139167757
Molecular FormulaC45H36Cu4F3N5O13
Molecular Weight1165.98 g/mol
Exact Mass1162.94
IUPAC Nametetracopper;tris(4-fluorobenzoate);tetrakis(pyridin-2-ylmethanolate);nitrate
SMILESO=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1
InChIInChI=1S/3C7H5FO2.4C6H6NO.4Cu.NO3/c3*8-6-3-1-5(2-4-6)7(9)10;4*8-5-6-3-1-2-4-7-6;;;;;2-1(3)4/h3*1-4H,(H,9,10);4*1-4H,5H2;;;;;/q;;;4*-1;4*+2;-1/p-3
InChIKeyLQJMZWSEGBRUGS-UHFFFAOYSA-K
XLogP0.09
TPSA330.39 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.98
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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 tetracopper;tris(4-fluorobenzoate);tetrakis(pyridin-2-ylmethanolate);nitrate?
The IUPAC name of tetracopper;tris(4-fluorobenzoate);tetrakis(pyridin-2-ylmethanolate);nitrate (CID 139167757) is tetracopper;tris(4-fluorobenzoate);tetrakis(pyridin-2-ylmethanolate);nitrate.
What is the SMILES notation for tetracopper;tris(4-fluorobenzoate);tetrakis(pyridin-2-ylmethanolate);nitrate?
The canonical SMILES for tetracopper;tris(4-fluorobenzoate);tetrakis(pyridin-2-ylmethanolate);nitrate is O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.
What is the InChIKey of tetracopper;tris(4-fluorobenzoate);tetrakis(pyridin-2-ylmethanolate);nitrate?
The InChIKey is LQJMZWSEGBRUGS-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H5FO2.4C6H6NO.4Cu.NO3/c3*8-6-3-1-5(2-4-6)7(9)10;4*8-5-6-3-1-2-4-7-6;;;;;2-1(3)4/h3*1-4H,(H,9,10);4*1-4H,5H2;;;;;/q;;;4*-1;4*+2;-1/p-3.
What are the key properties of tetracopper;tris(4-fluorobenzoate);tetrakis(pyridin-2-ylmethanolate);nitrate?
tetracopper;tris(4-fluorobenzoate);tetrakis(pyridin-2-ylmethanolate);nitrate has a molecular weight of 1165.98 g/mol, XLogP of 0.09, 7 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;tris(4-fluorobenzoate);tetrakis(pyridin-2-ylmethanolate);nitrate is sourced from PubChem (CID 139167757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).