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

C29H16CuN4O5 — CID 139060090

IUPACcopper;cyclopentane-1,2,3,4,5-pentone;bis(1,10-phenanthroline)
SMILESO=C1C(=O)C(=O)C(=O)C1=O.[Cu].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C5O5.Cu/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;;
InChIKeyGVSMSIHCATZJJV-UHFFFAOYSA-N
MW564.02 g/mol
LogP3.41
Rot. Bonds

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

copper;cyclopentane-1,2,3,4,5-pentone;bis(1,10-phenanthroline) (PubChem CID 139060090) has the molecular formula C29H16CuN4O5 and a molecular weight of 564.02 g/mol. Its IUPAC name is copper;cyclopentane-1,2,3,4,5-pentone;bis(1,10-phenanthroline).

Molecular Properties

Compound Namecopper;cyclopentane-1,2,3,4,5-pentone;bis(1,10-phenanthroline)
PubChem CID139060090
Molecular FormulaC29H16CuN4O5
Molecular Weight564.02 g/mol
Exact Mass563.04
IUPAC Namecopper;cyclopentane-1,2,3,4,5-pentone;bis(1,10-phenanthroline)
SMILESO=C1C(=O)C(=O)C(=O)C1=O.[Cu].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C5O5.Cu/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;;
InChIKeyGVSMSIHCATZJJV-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 ≤ 500564.02
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

Bis(1,10-phenanthroline)copper(2+)
CID 146186
Bis(1,10-phenanthroline)oxalatoiron
CID 26904
Bis(1,10-phenanthroline)copper(1+) ion
CID 65256
Cu(II)(phen-cyclam)
CID 467378
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
Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(2+)
CID 11980300
ZINC;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate)
CID 139048112
Bis(1,10-phenanthroline)(dicyanamido)copper(II) trifluoromethanesulfonate
CID 139058873
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
Copper;bis(copper(1+));bis(cyclopentane-1,2,3,4,5-pentone);pentakis(1,10-phenanthroline);bis(trifluoromethanesulfonate)
CID 139154642

Frequently Asked Questions

What is the IUPAC name of copper;cyclopentane-1,2,3,4,5-pentone;bis(1,10-phenanthroline)?
The IUPAC name of copper;cyclopentane-1,2,3,4,5-pentone;bis(1,10-phenanthroline) (CID 139060090) is copper;cyclopentane-1,2,3,4,5-pentone;bis(1,10-phenanthroline).
What is the SMILES notation for copper;cyclopentane-1,2,3,4,5-pentone;bis(1,10-phenanthroline)?
The canonical SMILES for copper;cyclopentane-1,2,3,4,5-pentone;bis(1,10-phenanthroline) is O=C1C(=O)C(=O)C(=O)C1=O.[Cu].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;cyclopentane-1,2,3,4,5-pentone;bis(1,10-phenanthroline)?
The InChIKey is GVSMSIHCATZJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2.C5O5.Cu/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 copper;cyclopentane-1,2,3,4,5-pentone;bis(1,10-phenanthroline)?
copper;cyclopentane-1,2,3,4,5-pentone;bis(1,10-phenanthroline) has a molecular weight of 564.02 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 copper;cyclopentane-1,2,3,4,5-pentone;bis(1,10-phenanthroline) is sourced from PubChem (CID 139060090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).