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

C36H18N6NiO6 — CID 59381311

IUPACnickel;tris(1,10-phenanthroline-5,6-dione)
SMILESO=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[Ni]
InChIInChI=1S/3C12H6N2O2.Ni/c3*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;/h3*1-6H;
InChIKeyUWOJDWJSGMYGKI-UHFFFAOYSA-N
MW689.27 g/mol
LogP4.57
Rot. Bonds

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

nickel;tris(1,10-phenanthroline-5,6-dione) (PubChem CID 59381311) has the molecular formula C36H18N6NiO6 and a molecular weight of 689.27 g/mol. Its IUPAC name is nickel;tris(1,10-phenanthroline-5,6-dione).

Molecular Properties

Compound Namenickel;tris(1,10-phenanthroline-5,6-dione)
PubChem CID59381311
Molecular FormulaC36H18N6NiO6
Molecular Weight689.27 g/mol
Exact Mass688.06
IUPAC Namenickel;tris(1,10-phenanthroline-5,6-dione)
SMILESO=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[Ni]
InChIInChI=1S/3C12H6N2O2.Ni/c3*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;/h3*1-6H;
InChIKeyUWOJDWJSGMYGKI-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 ≤ 500689.27
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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Related Compounds

11-[5-(5,12-Dioxopyrido[2,3-b]acridin-11-yl)-3-pyridinyl]pyrido[2,3-b]acridine-5,12-dione
CID 393106
tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+)
CID 139172879
CID 139162752
CID 139162752
1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
CID 87526211
1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one;1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one;1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
CID 87614502
Ruthenium bis-(phenanthroline) 12,17-dihydro-naphthodipyridophenazine-12,17-dione
CID 163183343
1,10-Phenanthroline-5,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 15772851
4-[4-(5-Oxo-2-pyridin-2-ylindeno[1,2-b]pyridin-4-yl)phenyl]-2-pyridin-2-ylindeno[1,2-b]pyridin-5-one
CID 102085468
Phenyl-(2-phenyl-3-quinolin-2-ylindolizin-1-yl)methanone
CID 132519513
CID 139042875
CID 139042875
(4-Acetylpyridine)(tetraphenylporphyrinato)zinc(II)
CID 139069160
Bis(1,10-phenanthroline-5,6-dione) diaminoglyoxime
CID 139070798

Frequently Asked Questions

What is the IUPAC name of nickel;tris(1,10-phenanthroline-5,6-dione)?
The IUPAC name of nickel;tris(1,10-phenanthroline-5,6-dione) (CID 59381311) is nickel;tris(1,10-phenanthroline-5,6-dione).
What is the SMILES notation for nickel;tris(1,10-phenanthroline-5,6-dione)?
The canonical SMILES for nickel;tris(1,10-phenanthroline-5,6-dione) is O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[Ni].
What is the InChIKey of nickel;tris(1,10-phenanthroline-5,6-dione)?
The InChIKey is UWOJDWJSGMYGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H6N2O2.Ni/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 nickel;tris(1,10-phenanthroline-5,6-dione)?
nickel;tris(1,10-phenanthroline-5,6-dione) has a molecular weight of 689.27 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 nickel;tris(1,10-phenanthroline-5,6-dione) is sourced from PubChem (CID 59381311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).