dicopper;pentakis(1,10-phenanthroline);dicyanide;diisothiocyanate;hexahydrate

C64H52Cu2N14O6S2 — CID 139055219

IUPACdicopper;pentakis(1,10-phenanthroline);dicyanide;diisothiocyanate;hexahydrate
SMILESO.O.O.O.O.O.[C-]#N.[C-]#N.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/5C12H8N2.2CNS.2CN.2Cu.6H2O/c5*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*2-1-3;2*1-2;;;;;;;;/h5*1-8H;;;;;;;6*1H2/q;;;;;4*-1;2*+2;;;;;;
InChIKeyYYWRRYHAVUBXDY-UHFFFAOYSA-N
MW1304.44 g/mol
LogP10.47
Rot. Bonds

About dicopper;pentakis(1,10-phenanthroline);dicyanide;diisothiocyanate;hexahydrate

dicopper;pentakis(1,10-phenanthroline);dicyanide;diisothiocyanate;hexahydrate (PubChem CID 139055219) has the molecular formula C64H52Cu2N14O6S2 and a molecular weight of 1304.44 g/mol. Its IUPAC name is dicopper;pentakis(1,10-phenanthroline);dicyanide;diisothiocyanate;hexahydrate.

Molecular Properties

Compound Namedicopper;pentakis(1,10-phenanthroline);dicyanide;diisothiocyanate;hexahydrate
PubChem CID139055219
Molecular FormulaC64H52Cu2N14O6S2
Molecular Weight1304.44 g/mol
Exact Mass1302.22
IUPAC Namedicopper;pentakis(1,10-phenanthroline);dicyanide;diisothiocyanate;hexahydrate
SMILESO.O.O.O.O.O.[C-]#N.[C-]#N.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/5C12H8N2.2CNS.2CN.2Cu.6H2O/c5*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*2-1-3;2*1-2;;;;;;;;/h5*1-8H;;;;;;;6*1H2/q;;;;;4*-1;2*+2;;;;;;
InChIKeyYYWRRYHAVUBXDY-UHFFFAOYSA-N
XLogP10.47
TPSA410.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001304.44
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;pentakis(1,10-phenanthroline);dicyanide;diisothiocyanate;hexahydrate?
The IUPAC name of dicopper;pentakis(1,10-phenanthroline);dicyanide;diisothiocyanate;hexahydrate (CID 139055219) is dicopper;pentakis(1,10-phenanthroline);dicyanide;diisothiocyanate;hexahydrate.
What is the SMILES notation for dicopper;pentakis(1,10-phenanthroline);dicyanide;diisothiocyanate;hexahydrate?
The canonical SMILES for dicopper;pentakis(1,10-phenanthroline);dicyanide;diisothiocyanate;hexahydrate is O.O.O.O.O.O.[C-]#N.[C-]#N.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;pentakis(1,10-phenanthroline);dicyanide;diisothiocyanate;hexahydrate?
The InChIKey is YYWRRYHAVUBXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/5C12H8N2.2CNS.2CN.2Cu.6H2O/c5*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*2-1-3;2*1-2;;;;;;;;/h5*1-8H;;;;;;;6*1H2/q;;;;;4*-1;2*+2;;;;;;.
What are the key properties of dicopper;pentakis(1,10-phenanthroline);dicyanide;diisothiocyanate;hexahydrate?
dicopper;pentakis(1,10-phenanthroline);dicyanide;diisothiocyanate;hexahydrate has a molecular weight of 1304.44 g/mol, XLogP of 10.47, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;pentakis(1,10-phenanthroline);dicyanide;diisothiocyanate;hexahydrate is sourced from PubChem (CID 139055219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).