manganese;tris(1,10-phenanthroline-5,6-dione)

C36H18MnN6O6 — CID 68577623

IUPACmanganese;tris(1,10-phenanthroline-5,6-dione)
SMILESO=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[Mn]
InChIInChI=1S/3C12H6N2O2.Mn/c3*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;/h3*1-6H;
InChIKeyHMKYJMHOYWVFFE-UHFFFAOYSA-N
MW685.51 g/mol
LogP4.57
Rot. Bonds

About manganese;tris(1,10-phenanthroline-5,6-dione)

manganese;tris(1,10-phenanthroline-5,6-dione) (PubChem CID 68577623) has the molecular formula C36H18MnN6O6 and a molecular weight of 685.51 g/mol. Its IUPAC name is manganese;tris(1,10-phenanthroline-5,6-dione).

Molecular Properties

Compound Namemanganese;tris(1,10-phenanthroline-5,6-dione)
PubChem CID68577623
Molecular FormulaC36H18MnN6O6
Molecular Weight685.51 g/mol
Exact Mass685.07
IUPAC Namemanganese;tris(1,10-phenanthroline-5,6-dione)
SMILESO=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[Mn]
InChIInChI=1S/3C12H6N2O2.Mn/c3*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;/h3*1-6H;
InChIKeyHMKYJMHOYWVFFE-UHFFFAOYSA-N
XLogP4.57
TPSA179.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of manganese;tris(1,10-phenanthroline-5,6-dione)?
The IUPAC name of manganese;tris(1,10-phenanthroline-5,6-dione) (CID 68577623) is manganese;tris(1,10-phenanthroline-5,6-dione).
What is the SMILES notation for manganese;tris(1,10-phenanthroline-5,6-dione)?
The canonical SMILES for manganese;tris(1,10-phenanthroline-5,6-dione) is O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[Mn].
What is the InChIKey of manganese;tris(1,10-phenanthroline-5,6-dione)?
The InChIKey is HMKYJMHOYWVFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H6N2O2.Mn/c3*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;/h3*1-6H;.
What are the key properties of manganese;tris(1,10-phenanthroline-5,6-dione)?
manganese;tris(1,10-phenanthroline-5,6-dione) has a molecular weight of 685.51 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for manganese;tris(1,10-phenanthroline-5,6-dione) is sourced from PubChem (CID 68577623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).