bis(1,10-phenanthroline);2-[(E)-3-phenylprop-2-enoyl]phenolate;ruthenium(2+);hexafluorophosphate

C39H27F6N4O2PRu — CID 6481871

IUPACbis(1,10-phenanthroline);2-[(E)-3-phenylprop-2-enoyl]phenolate;ruthenium(2+);hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O=C(/C=C/c1ccccc1)c1ccccc1[O-].[Ru+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C15H12O2.2C12H8N2.F6P.Ru/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-7(2,3,4,5)6;/h1-11,16H;2*1-8H;;/q;;;-1;+2/p-1/b11-10+;;;;
InChIKeyOMBHHNRJEZAPFM-RKKUYNIKSA-M
MW829.70 g/mol
LogP11.60
Rot. Bonds3

About bis(1,10-phenanthroline);2-[(E)-3-phenylprop-2-enoyl]phenolate;ruthenium(2+);hexafluorophosphate

bis(1,10-phenanthroline);2-[(E)-3-phenylprop-2-enoyl]phenolate;ruthenium(2+);hexafluorophosphate (PubChem CID 6481871) has the molecular formula C39H27F6N4O2PRu and a molecular weight of 829.70 g/mol. Its IUPAC name is bis(1,10-phenanthroline);2-[(E)-3-phenylprop-2-enoyl]phenolate;ruthenium(2+);hexafluorophosphate.

Molecular Properties

Compound Namebis(1,10-phenanthroline);2-[(E)-3-phenylprop-2-enoyl]phenolate;ruthenium(2+);hexafluorophosphate
PubChem CID6481871
Molecular FormulaC39H27F6N4O2PRu
Molecular Weight829.70 g/mol
Exact Mass830.08
IUPAC Namebis(1,10-phenanthroline);2-[(E)-3-phenylprop-2-enoyl]phenolate;ruthenium(2+);hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O=C(/C=C/c1ccccc1)c1ccccc1[O-].[Ru+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C15H12O2.2C12H8N2.F6P.Ru/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-7(2,3,4,5)6;/h1-11,16H;2*1-8H;;/q;;;-1;+2/p-1/b11-10+;;;;
InChIKeyOMBHHNRJEZAPFM-RKKUYNIKSA-M
XLogP11.60
TPSA91.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.70
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2-hydroxyphenyl)-3-phenyl-prop-2-en-1-one; 2-(2-pyridyl)pyridine; ruthenium(2+); hexafluorophosphate
CID 6481870
1,10-phenanthroline; (E)-3-phenyl-1-(2-pyridyl)prop-2-en-1-one; ruthenium(2+); dihexafluorophosphate
CID 6481873
(E)-1-(2-hydroxyphenyl)-3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxo-prop-1-enyl]phenyl]prop-2-en-1-one; 2-(2-pyridyl)pyridine; ruthenium(2+); dihexafluorophosphate
CID 11980895
(E)-1-(2-hydroxyphenyl)-3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxo-prop-1-enyl]phenyl]prop-2-en-1-one; 1,10-phenanthroline; ruthenium(2+); dihexafluorophosphate
CID 11980896
1-(3,5-Difluoro-2-hydroxyphenyl)-2,2,2-trifluoroethanone;europium;1,10-phenanthroline
CID 20606756
1-(3,5-Difluoro-2-hydroxyphenyl)-2,2,2-trifluoroethanone;4,7-diphenyl-1,10-phenanthroline;europium
CID 20606788
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone
CID 20606814
Europium;1,10-phenanthroline;2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone
CID 20606815
Tris(dibenzoylmethane)phenanthroline europium(III)
CID 156619803
Bis(2-benzoylphenolate);cobalt(2+);1,10-phenanthroline
CID 139040814
Bis(2-benzoylphenolate);cobalt(2+);2,9-dimethyl-1,10-phenanthroline
CID 139049178
Aqua(4,7-diphenyl-1,10-phenanthroline)(salicylaldehydato)copper(II) nitrate monohydrate
CID 139056658

Frequently Asked Questions

What is the IUPAC name of bis(1,10-phenanthroline);2-[(E)-3-phenylprop-2-enoyl]phenolate;ruthenium(2+);hexafluorophosphate?
The IUPAC name of bis(1,10-phenanthroline);2-[(E)-3-phenylprop-2-enoyl]phenolate;ruthenium(2+);hexafluorophosphate (CID 6481871) is bis(1,10-phenanthroline);2-[(E)-3-phenylprop-2-enoyl]phenolate;ruthenium(2+);hexafluorophosphate.
What is the SMILES notation for bis(1,10-phenanthroline);2-[(E)-3-phenylprop-2-enoyl]phenolate;ruthenium(2+);hexafluorophosphate?
The canonical SMILES for bis(1,10-phenanthroline);2-[(E)-3-phenylprop-2-enoyl]phenolate;ruthenium(2+);hexafluorophosphate is F[P-](F)(F)(F)(F)F.O=C(/C=C/c1ccccc1)c1ccccc1[O-].[Ru+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(1,10-phenanthroline);2-[(E)-3-phenylprop-2-enoyl]phenolate;ruthenium(2+);hexafluorophosphate?
The InChIKey is OMBHHNRJEZAPFM-RKKUYNIKSA-M. The full InChI is InChI=1S/C15H12O2.2C12H8N2.F6P.Ru/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-7(2,3,4,5)6;/h1-11,16H;2*1-8H;;/q;;;-1;+2/p-1/b11-10+;;;;.
What are the key properties of bis(1,10-phenanthroline);2-[(E)-3-phenylprop-2-enoyl]phenolate;ruthenium(2+);hexafluorophosphate?
bis(1,10-phenanthroline);2-[(E)-3-phenylprop-2-enoyl]phenolate;ruthenium(2+);hexafluorophosphate has a molecular weight of 829.70 g/mol, XLogP of 11.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,10-phenanthroline);2-[(E)-3-phenylprop-2-enoyl]phenolate;ruthenium(2+);hexafluorophosphate is sourced from PubChem (CID 6481871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).