copper;2,2-dicyanoethenylideneazanide;bis(1,10-phenanthroline);nitrate

C28H16CuN8O3 — CID 139084857

IUPACcopper;2,2-dicyanoethenylideneazanide;bis(1,10-phenanthroline);nitrate
SMILESN#CC(=C=[N-])C#N.O=[N+]([O-])[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C4N3.Cu.NO3/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;5-1-4(2-6)3-7;;2-1(3)4/h2*1-8H;;;/q;;-1;+2;-1
InChIKeySWXCFMFLSMYHKD-UHFFFAOYSA-N
MW576.04 g/mol
LogP5.52
Rot. Bonds

About copper;2,2-dicyanoethenylideneazanide;bis(1,10-phenanthroline);nitrate

copper;2,2-dicyanoethenylideneazanide;bis(1,10-phenanthroline);nitrate (PubChem CID 139084857) has the molecular formula C28H16CuN8O3 and a molecular weight of 576.04 g/mol. Its IUPAC name is copper;2,2-dicyanoethenylideneazanide;bis(1,10-phenanthroline);nitrate.

Molecular Properties

Compound Namecopper;2,2-dicyanoethenylideneazanide;bis(1,10-phenanthroline);nitrate
PubChem CID139084857
Molecular FormulaC28H16CuN8O3
Molecular Weight576.04 g/mol
Exact Mass575.06
IUPAC Namecopper;2,2-dicyanoethenylideneazanide;bis(1,10-phenanthroline);nitrate
SMILESN#CC(=C=[N-])C#N.O=[N+]([O-])[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C4N3.Cu.NO3/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;5-1-4(2-6)3-7;;2-1(3)4/h2*1-8H;;;/q;;-1;+2;-1
InChIKeySWXCFMFLSMYHKD-UHFFFAOYSA-N
XLogP5.52
TPSA187.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.04
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Bis(1,10-phenanthroline)copper(2+)
CID 146186
Tris(1,10-phenanthroline)iron(2+)
CID 84602
Nickel(2+), tris(4,7-diphenyl-1,10-phenanthroline-kappaN1,kappaN10)-, (OC-6-11)-, nitrate (1:2)
CID 11979834
Bis(cyano-C)bis(1,10-phenanthroline-N1,N10)iron
CID 167165
1-Pyridin-3-yl-9-[4-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole
CID 71539896
2-(2-Quinoxalin-2-ylethyl)-1,10-phenanthroline
CID 70114529
2-(2-Quinolin-2-ylethyl)-1,10-phenanthroline
CID 70116349
Dinitrato(1,10-phenanthroline)copper(II)
CID 15345279
Tricarbonyl(1,10-phenanthroline)rhenium(1+)
CID 446592
Delta-[ru(Bpy)2dppz]2+
CID 57336495
Bis(1,10-phenanthroline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium
CID 57339425
Bis(1,10-phenanthroline)copper(1+) ion
CID 65256

Frequently Asked Questions

What is the IUPAC name of copper;2,2-dicyanoethenylideneazanide;bis(1,10-phenanthroline);nitrate?
The IUPAC name of copper;2,2-dicyanoethenylideneazanide;bis(1,10-phenanthroline);nitrate (CID 139084857) is copper;2,2-dicyanoethenylideneazanide;bis(1,10-phenanthroline);nitrate.
What is the SMILES notation for copper;2,2-dicyanoethenylideneazanide;bis(1,10-phenanthroline);nitrate?
The canonical SMILES for copper;2,2-dicyanoethenylideneazanide;bis(1,10-phenanthroline);nitrate is N#CC(=C=[N-])C#N.O=[N+]([O-])[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;2,2-dicyanoethenylideneazanide;bis(1,10-phenanthroline);nitrate?
The InChIKey is SWXCFMFLSMYHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2.C4N3.Cu.NO3/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;5-1-4(2-6)3-7;;2-1(3)4/h2*1-8H;;;/q;;-1;+2;-1.
What are the key properties of copper;2,2-dicyanoethenylideneazanide;bis(1,10-phenanthroline);nitrate?
copper;2,2-dicyanoethenylideneazanide;bis(1,10-phenanthroline);nitrate has a molecular weight of 576.04 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2,2-dicyanoethenylideneazanide;bis(1,10-phenanthroline);nitrate is sourced from PubChem (CID 139084857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).