cyclopentane-1,2,3,4,5-pentone;nickel;bis(1,10-phenanthroline)

C29H16N4NiO5 — CID 139060089

IUPACcyclopentane-1,2,3,4,5-pentone;nickel;bis(1,10-phenanthroline)
SMILESO=C1C(=O)C(=O)C(=O)C1=O.[Ni].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C5O5.Ni/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6-1-2(7)4(9)5(10)3(1)8;/h2*1-8H;;
InChIKeyZSDPHXKYMFHOSJ-UHFFFAOYSA-N
MW559.16 g/mol
LogP3.41
Rot. Bonds

About cyclopentane-1,2,3,4,5-pentone;nickel;bis(1,10-phenanthroline)

cyclopentane-1,2,3,4,5-pentone;nickel;bis(1,10-phenanthroline) (PubChem CID 139060089) has the molecular formula C29H16N4NiO5 and a molecular weight of 559.16 g/mol. Its IUPAC name is cyclopentane-1,2,3,4,5-pentone;nickel;bis(1,10-phenanthroline).

Molecular Properties

Compound Namecyclopentane-1,2,3,4,5-pentone;nickel;bis(1,10-phenanthroline)
PubChem CID139060089
Molecular FormulaC29H16N4NiO5
Molecular Weight559.16 g/mol
Exact Mass558.05
IUPAC Namecyclopentane-1,2,3,4,5-pentone;nickel;bis(1,10-phenanthroline)
SMILESO=C1C(=O)C(=O)C(=O)C1=O.[Ni].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C5O5.Ni/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6-1-2(7)4(9)5(10)3(1)8;/h2*1-8H;;
InChIKeyZSDPHXKYMFHOSJ-UHFFFAOYSA-N
XLogP3.41
TPSA136.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.16
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,6-Dipyridin-2-ylpyridine;1,10-phenanthroline;ruthenium(2+)
CID 5289316
Bis(1,10-phenanthroline)platinum(II)
CID 162394466
Tris(1,10-phenanthroline)ruthenium(2+)
CID 9548754
bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate
CID 139144078
Bis(cerium(3+));hexakis(1,1,1,3,3,3-hexafluoropropan-2-olate);bis(1,10-phenanthroline)
CID 139167985
disilver;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(1,10-phenanthroline)
CID 139171199
Copper;oxalate;bis(1,10-phenanthroline)
CID 176468463
Cobalt(3+);tris(1,10-phenanthroline);perchlorate
CID 176468466
Dichlorotris(1,10-phenanthroline)ruthenium(II) hydrate
CID 59869622
Iron(2+);bis(1,10-phenanthroline);dicyanide
CID 117059127
Tris(1,10-phenanthroline)ruthenium dichloride
CID 138375736
Carbon monoxide;chlororhenium;2-(4-fluorobenzene-6-id-1-yl)pyridine;4-(4-fluorophenyl)-1,10-phenanthroline;rhenium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine
CID 161619288

Frequently Asked Questions

What is the IUPAC name of cyclopentane-1,2,3,4,5-pentone;nickel;bis(1,10-phenanthroline)?
The IUPAC name of cyclopentane-1,2,3,4,5-pentone;nickel;bis(1,10-phenanthroline) (CID 139060089) is cyclopentane-1,2,3,4,5-pentone;nickel;bis(1,10-phenanthroline).
What is the SMILES notation for cyclopentane-1,2,3,4,5-pentone;nickel;bis(1,10-phenanthroline)?
The canonical SMILES for cyclopentane-1,2,3,4,5-pentone;nickel;bis(1,10-phenanthroline) is O=C1C(=O)C(=O)C(=O)C1=O.[Ni].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of cyclopentane-1,2,3,4,5-pentone;nickel;bis(1,10-phenanthroline)?
The InChIKey is ZSDPHXKYMFHOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2.C5O5.Ni/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6-1-2(7)4(9)5(10)3(1)8;/h2*1-8H;;.
What are the key properties of cyclopentane-1,2,3,4,5-pentone;nickel;bis(1,10-phenanthroline)?
cyclopentane-1,2,3,4,5-pentone;nickel;bis(1,10-phenanthroline) has a molecular weight of 559.16 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane-1,2,3,4,5-pentone;nickel;bis(1,10-phenanthroline) is sourced from PubChem (CID 139060089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).