bis(cobalt(2+));bis(1,10-phenanthroline);tetrakis(2-phenylacetate);hydrate

C56H46Co2N4O9 — CID 139068707

IUPACbis(cobalt(2+));bis(1,10-phenanthroline);tetrakis(2-phenylacetate);hydrate
SMILESO.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.[Co+2].[Co+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C8H8O2.2Co.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*9-8(10)6-7-4-2-1-3-5-7;;;/h2*1-8H;4*1-5H,6H2,(H,9,10);;;1H2/q;;;;;;2*+2;/p-4
InChIKeyGJNMRFBPSLJHAJ-UHFFFAOYSA-J
MW1036.87 g/mol
LogP4.65
Rot. Bonds8

About bis(cobalt(2+));bis(1,10-phenanthroline);tetrakis(2-phenylacetate);hydrate

bis(cobalt(2+));bis(1,10-phenanthroline);tetrakis(2-phenylacetate);hydrate (PubChem CID 139068707) has the molecular formula C56H46Co2N4O9 and a molecular weight of 1036.87 g/mol. Its IUPAC name is bis(cobalt(2+));bis(1,10-phenanthroline);tetrakis(2-phenylacetate);hydrate.

Molecular Properties

Compound Namebis(cobalt(2+));bis(1,10-phenanthroline);tetrakis(2-phenylacetate);hydrate
PubChem CID139068707
Molecular FormulaC56H46Co2N4O9
Molecular Weight1036.87 g/mol
Exact Mass1036.19
IUPAC Namebis(cobalt(2+));bis(1,10-phenanthroline);tetrakis(2-phenylacetate);hydrate
SMILESO.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.[Co+2].[Co+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C8H8O2.2Co.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*9-8(10)6-7-4-2-1-3-5-7;;;/h2*1-8H;4*1-5H,6H2,(H,9,10);;;1H2/q;;;;;;2*+2;/p-4
InChIKeyGJNMRFBPSLJHAJ-UHFFFAOYSA-J
XLogP4.65
TPSA243.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.87
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cobalt(2+));bis(1,10-phenanthroline);tetrakis(2-phenylacetate);hydrate?
The IUPAC name of bis(cobalt(2+));bis(1,10-phenanthroline);tetrakis(2-phenylacetate);hydrate (CID 139068707) is bis(cobalt(2+));bis(1,10-phenanthroline);tetrakis(2-phenylacetate);hydrate.
What is the SMILES notation for bis(cobalt(2+));bis(1,10-phenanthroline);tetrakis(2-phenylacetate);hydrate?
The canonical SMILES for bis(cobalt(2+));bis(1,10-phenanthroline);tetrakis(2-phenylacetate);hydrate is O.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.[Co+2].[Co+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(cobalt(2+));bis(1,10-phenanthroline);tetrakis(2-phenylacetate);hydrate?
The InChIKey is GJNMRFBPSLJHAJ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.4C8H8O2.2Co.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*9-8(10)6-7-4-2-1-3-5-7;;;/h2*1-8H;4*1-5H,6H2,(H,9,10);;;1H2/q;;;;;;2*+2;/p-4.
What are the key properties of bis(cobalt(2+));bis(1,10-phenanthroline);tetrakis(2-phenylacetate);hydrate?
bis(cobalt(2+));bis(1,10-phenanthroline);tetrakis(2-phenylacetate);hydrate has a molecular weight of 1036.87 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cobalt(2+));bis(1,10-phenanthroline);tetrakis(2-phenylacetate);hydrate is sourced from PubChem (CID 139068707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).