cobalt(3+);tris(1,10-phenanthroline);trichloride;pentahydrate

C36H34Cl3CoN6O5 — CID 146012815

IUPACcobalt(3+);tris(1,10-phenanthroline);trichloride;pentahydrate
SMILESO.O.O.O.O.[Cl-].[Cl-].[Cl-].[Co+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.3ClH.Co.5H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;;;;;/h3*1-8H;3*1H;;5*1H2/q;;;;;;+3;;;;;/p-3
InChIKeyHBKKJECUBQVSOC-UHFFFAOYSA-K
MW796.00 g/mol
LogP-4.76
Rot. Bonds

About cobalt(3+);tris(1,10-phenanthroline);trichloride;pentahydrate

cobalt(3+);tris(1,10-phenanthroline);trichloride;pentahydrate (PubChem CID 146012815) has the molecular formula C36H34Cl3CoN6O5 and a molecular weight of 796.00 g/mol. Its IUPAC name is cobalt(3+);tris(1,10-phenanthroline);trichloride;pentahydrate.

Molecular Properties

Compound Namecobalt(3+);tris(1,10-phenanthroline);trichloride;pentahydrate
PubChem CID146012815
Molecular FormulaC36H34Cl3CoN6O5
Molecular Weight796.00 g/mol
Exact Mass794.10
IUPAC Namecobalt(3+);tris(1,10-phenanthroline);trichloride;pentahydrate
SMILESO.O.O.O.O.[Cl-].[Cl-].[Cl-].[Co+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.3ClH.Co.5H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;;;;;/h3*1-8H;3*1H;;5*1H2/q;;;;;;+3;;;;;/p-3
InChIKeyHBKKJECUBQVSOC-UHFFFAOYSA-K
XLogP-4.76
TPSA234.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.00
LogP ≤ 5-4.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 cobalt(3+);tris(1,10-phenanthroline);trichloride;pentahydrate?
The IUPAC name of cobalt(3+);tris(1,10-phenanthroline);trichloride;pentahydrate (CID 146012815) is cobalt(3+);tris(1,10-phenanthroline);trichloride;pentahydrate.
What is the SMILES notation for cobalt(3+);tris(1,10-phenanthroline);trichloride;pentahydrate?
The canonical SMILES for cobalt(3+);tris(1,10-phenanthroline);trichloride;pentahydrate is O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Co+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of cobalt(3+);tris(1,10-phenanthroline);trichloride;pentahydrate?
The InChIKey is HBKKJECUBQVSOC-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H8N2.3ClH.Co.5H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;;;;;/h3*1-8H;3*1H;;5*1H2/q;;;;;;+3;;;;;/p-3.
What are the key properties of cobalt(3+);tris(1,10-phenanthroline);trichloride;pentahydrate?
cobalt(3+);tris(1,10-phenanthroline);trichloride;pentahydrate has a molecular weight of 796.00 g/mol, XLogP of -4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);tris(1,10-phenanthroline);trichloride;pentahydrate is sourced from PubChem (CID 146012815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).