2-[(E)-3-[4-[(E)-3-(2-oxidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenolate;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));dihexafluorophosphate

C72H48F12N8O4P2Ru2 — CID 11980896

IUPAC2-[(E)-3-[4-[(E)-3-(2-oxidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenolate;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(/C=C/c1ccc(/C=C/C(=O)c2ccccc2[O-])cc1)c1ccccc1[O-].[Ru+2].[Ru+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C24H18O4.4C12H8N2.2F6P.2Ru/c25-21-7-3-1-5-19(21)23(27)15-13-17-9-11-18(12-10-17)14-16-24(28)20-6-2-4-8-22(20)26;4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-7(2,3,4,5)6;;/h1-16,25-26H;4*1-8H;;;;/q;;;;;2*-1;2*+2/p-2/b15-13+,16-14+;;;;;;;;
InChIKeyKOSDSMMKNDADGZ-VDBQKYQPSA-L
MW1581.29 g/mol
LogP21.52
Rot. Bonds6

About 2-[(E)-3-[4-[(E)-3-(2-oxidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenolate;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));dihexafluorophosphate

2-[(E)-3-[4-[(E)-3-(2-oxidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenolate;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));dihexafluorophosphate (PubChem CID 11980896) has the molecular formula C72H48F12N8O4P2Ru2 and a molecular weight of 1581.29 g/mol. Its IUPAC name is 2-[(E)-3-[4-[(E)-3-(2-oxidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenolate;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));dihexafluorophosphate.

Molecular Properties

Compound Name2-[(E)-3-[4-[(E)-3-(2-oxidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenolate;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));dihexafluorophosphate
PubChem CID11980896
Molecular FormulaC72H48F12N8O4P2Ru2
Molecular Weight1581.29 g/mol
Exact Mass1582.12
IUPAC Name2-[(E)-3-[4-[(E)-3-(2-oxidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenolate;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(/C=C/c1ccc(/C=C/C(=O)c2ccccc2[O-])cc1)c1ccccc1[O-].[Ru+2].[Ru+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C24H18O4.4C12H8N2.2F6P.2Ru/c25-21-7-3-1-5-19(21)23(27)15-13-17-9-11-18(12-10-17)14-16-24(28)20-6-2-4-8-22(20)26;4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-7(2,3,4,5)6;;/h1-16,25-26H;4*1-8H;;;;/q;;;;;2*-1;2*+2/p-2/b15-13+,16-14+;;;;;;;;
InChIKeyKOSDSMMKNDADGZ-VDBQKYQPSA-L
XLogP21.52
TPSA183.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.29
LogP ≤ 521.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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
(E)-1-(2-hydroxyphenyl)-3-phenyl-prop-2-en-1-one; 1,10-phenanthroline; ruthenium(2+); hexafluorophosphate
CID 6481871
(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)-3-[4-[(E)-3-oxo-3-(2-pyridyl)prop-1-enyl]phenyl]-1-(2-pyridyl)prop-2-en-1-one; 1,10-phenanthroline; ruthenium(2+); tetrahexafluorophosphate
CID 11980899
1-(3,5-Difluoro-2-hydroxyphenyl)-2,2,2-trifluoroethanone;4,7-diphenyl-1,10-phenanthroline;europium
CID 20606788
Tris(dibenzoylmethane)phenanthroline europium(III)
CID 156619803
Bis(2-benzoylphenolate);cobalt(2+);1,10-phenanthroline
CID 139040814
Tris(2-formylphenolato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')samarium(III)
CID 139085827
Dicopper;bis(2-formylphenolate);bis(1,10-phenanthroline);diperchlorate
CID 139163636
Tris(2-carboxyphenolate);lanthanum(3+);1,10-phenanthroline
CID 139240156
Tris(2-carboxyphenolate);1,10-phenanthroline;praseodymium(3+)
CID 139240157
Tris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline
CID 139240158

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-[(E)-3-(2-oxidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenolate;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));dihexafluorophosphate?
The IUPAC name of 2-[(E)-3-[4-[(E)-3-(2-oxidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenolate;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));dihexafluorophosphate (CID 11980896) is 2-[(E)-3-[4-[(E)-3-(2-oxidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenolate;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));dihexafluorophosphate.
What is the SMILES notation for 2-[(E)-3-[4-[(E)-3-(2-oxidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenolate;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));dihexafluorophosphate?
The canonical SMILES for 2-[(E)-3-[4-[(E)-3-(2-oxidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenolate;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));dihexafluorophosphate is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(/C=C/c1ccc(/C=C/C(=O)c2ccccc2[O-])cc1)c1ccccc1[O-].[Ru+2].[Ru+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 2-[(E)-3-[4-[(E)-3-(2-oxidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenolate;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));dihexafluorophosphate?
The InChIKey is KOSDSMMKNDADGZ-VDBQKYQPSA-L. The full InChI is InChI=1S/C24H18O4.4C12H8N2.2F6P.2Ru/c25-21-7-3-1-5-19(21)23(27)15-13-17-9-11-18(12-10-17)14-16-24(28)20-6-2-4-8-22(20)26;4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-7(2,3,4,5)6;;/h1-16,25-26H;4*1-8H;;;;/q;;;;;2*-1;2*+2/p-2/b15-13+,16-14+;;;;;;;;.
What are the key properties of 2-[(E)-3-[4-[(E)-3-(2-oxidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenolate;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));dihexafluorophosphate?
2-[(E)-3-[4-[(E)-3-(2-oxidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenolate;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));dihexafluorophosphate has a molecular weight of 1581.29 g/mol, XLogP of 21.52, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-[(E)-3-(2-oxidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenolate;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));dihexafluorophosphate is sourced from PubChem (CID 11980896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).