nickel(2+);bis(4-oxo-2-phenylchromen-3-olate);bis(pyridine)

C40H28N2NiO6 — CID 139054424

IUPACnickel(2+);bis(4-oxo-2-phenylchromen-3-olate);bis(pyridine)
SMILESO=c1c([O-])c(-c2ccccc2)oc2ccccc12.O=c1c([O-])c(-c2ccccc2)oc2ccccc12.[Ni+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C15H10O3.2C5H5N.Ni/c2*16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10;2*1-2-4-6-5-3-1;/h2*1-9,17H;2*1-5H;/q;;;;+2/p-2
InChIKeyJNKXUQLOFMHXDA-UHFFFAOYSA-L
MW691.37 g/mol
LogP7.23
Rot. Bonds2

About nickel(2+);bis(4-oxo-2-phenylchromen-3-olate);bis(pyridine)

nickel(2+);bis(4-oxo-2-phenylchromen-3-olate);bis(pyridine) (PubChem CID 139054424) has the molecular formula C40H28N2NiO6 and a molecular weight of 691.37 g/mol. Its IUPAC name is nickel(2+);bis(4-oxo-2-phenylchromen-3-olate);bis(pyridine).

Molecular Properties

Compound Namenickel(2+);bis(4-oxo-2-phenylchromen-3-olate);bis(pyridine)
PubChem CID139054424
Molecular FormulaC40H28N2NiO6
Molecular Weight691.37 g/mol
Exact Mass690.13
IUPAC Namenickel(2+);bis(4-oxo-2-phenylchromen-3-olate);bis(pyridine)
SMILESO=c1c([O-])c(-c2ccccc2)oc2ccccc12.O=c1c([O-])c(-c2ccccc2)oc2ccccc12.[Ni+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C15H10O3.2C5H5N.Ni/c2*16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10;2*1-2-4-6-5-3-1;/h2*1-9,17H;2*1-5H;/q;;;;+2/p-2
InChIKeyJNKXUQLOFMHXDA-UHFFFAOYSA-L
XLogP7.23
TPSA132.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.37
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-Phenyl-3-pyridin-4-ylmethylene-chroman-4-one
CID 6116651
(3E)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one
CID 44266353
2-Pyridin-3-ylchromen-4-one
CID 241786
(3E)-3-(pyridin-2-ylmethylidene)chromen-4-one
CID 1551716
2-(Pyridin-4-yl)-4h-chromen-4-one
CID 242586
1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 10314056
3-(Benzofuran-2-ylmethylene)anabaseine
CID 10338609
6-(6-Piperidin-1-yl-hexyloxy)-2-pyridin-3-yl-chromen-4-one
CID 14983049
6-(6-Piperidin-1-yl-hexyloxy)-2-pyridin-4-yl-chromen-4-one
CID 14983050
2-[4-[2-[2-[2-[2-[4-(4-Oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one
CID 54578677
2-[4-[2-[2-[2-[2-[4-(4-Oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-3-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one
CID 71451757
3-(4-Fluorophenyl)-2-pyridin-4-ylchromen-4-one
CID 56594665

Frequently Asked Questions

What is the IUPAC name of nickel(2+);bis(4-oxo-2-phenylchromen-3-olate);bis(pyridine)?
The IUPAC name of nickel(2+);bis(4-oxo-2-phenylchromen-3-olate);bis(pyridine) (CID 139054424) is nickel(2+);bis(4-oxo-2-phenylchromen-3-olate);bis(pyridine).
What is the SMILES notation for nickel(2+);bis(4-oxo-2-phenylchromen-3-olate);bis(pyridine)?
The canonical SMILES for nickel(2+);bis(4-oxo-2-phenylchromen-3-olate);bis(pyridine) is O=c1c([O-])c(-c2ccccc2)oc2ccccc12.O=c1c([O-])c(-c2ccccc2)oc2ccccc12.[Ni+2].c1ccncc1.c1ccncc1.
What is the InChIKey of nickel(2+);bis(4-oxo-2-phenylchromen-3-olate);bis(pyridine)?
The InChIKey is JNKXUQLOFMHXDA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H10O3.2C5H5N.Ni/c2*16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10;2*1-2-4-6-5-3-1;/h2*1-9,17H;2*1-5H;/q;;;;+2/p-2.
What are the key properties of nickel(2+);bis(4-oxo-2-phenylchromen-3-olate);bis(pyridine)?
nickel(2+);bis(4-oxo-2-phenylchromen-3-olate);bis(pyridine) has a molecular weight of 691.37 g/mol, XLogP of 7.23, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);bis(4-oxo-2-phenylchromen-3-olate);bis(pyridine) is sourced from PubChem (CID 139054424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).