bis(1,10-phenanthrolin-10-ium-5,6-dione);bis(trifluoromethanesulfonate)

C26H14F6N4O10S2 — CID 139075079

IUPACbis(1,10-phenanthrolin-10-ium-5,6-dione);bis(trifluoromethanesulfonate)
SMILESO=C1C(=O)c2ccc[nH+]c2-c2ncccc21.O=C1C(=O)c2ccc[nH+]c2-c2ncccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C12H6N2O2.2CHF3O3S/c2*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;2*2-1(3,4)8(5,6)7/h2*1-6H;2*(H,5,6,7)
InChIKeyJOGDDDOQJDUXBF-UHFFFAOYSA-N
MW720.54 g/mol
LogP1.99
Rot. Bonds

About bis(1,10-phenanthrolin-10-ium-5,6-dione);bis(trifluoromethanesulfonate)

bis(1,10-phenanthrolin-10-ium-5,6-dione);bis(trifluoromethanesulfonate) (PubChem CID 139075079) has the molecular formula C26H14F6N4O10S2 and a molecular weight of 720.54 g/mol. Its IUPAC name is bis(1,10-phenanthrolin-10-ium-5,6-dione);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(1,10-phenanthrolin-10-ium-5,6-dione);bis(trifluoromethanesulfonate)
PubChem CID139075079
Molecular FormulaC26H14F6N4O10S2
Molecular Weight720.54 g/mol
Exact Mass720.01
IUPAC Namebis(1,10-phenanthrolin-10-ium-5,6-dione);bis(trifluoromethanesulfonate)
SMILESO=C1C(=O)c2ccc[nH+]c2-c2ncccc21.O=C1C(=O)c2ccc[nH+]c2-c2ncccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C12H6N2O2.2CHF3O3S/c2*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;2*2-1(3,4)8(5,6)7/h2*1-6H;2*(H,5,6,7)
InChIKeyJOGDDDOQJDUXBF-UHFFFAOYSA-N
XLogP1.99
TPSA236.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.54
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(5,6-Dioxo-1,10-phenanthrolin-1-ium-1-yl) trifluoromethanesulfonate
CID 91498231
bis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate)
CID 139118893
CID 139162752
CID 139162752
1-Methyl-1,10-phenanthrolin-1-ium-5,6-dione;trifluoromethanesulfonate
CID 87246136
3-(5,6-dimethylpyridine-3-carbonyl)-1H-quinolin-4-one;3-(5,6-dimethylpyridine-3-carbonyl)-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinolin-4-one
CID 157958145
Bis[4-[3-(pyridin-2-ylmethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
CID 174504825
1,10-Phenanthroline-5,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 15772851
Bis(1,10-phenanthroline-5,6-dione) diaminoglyoxime
CID 139070798
Manganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate
CID 139144957
bis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate)
CID 11535298
Tris(1,10-phenanthroline-5,6-dione);ruthenium(2+)
CID 11491079
Tris(1,10-phenanthroline-5,6-dione)ruthenium(II) bis(hexafluorophosphate)
CID 15787893

Frequently Asked Questions

What is the IUPAC name of bis(1,10-phenanthrolin-10-ium-5,6-dione);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(1,10-phenanthrolin-10-ium-5,6-dione);bis(trifluoromethanesulfonate) (CID 139075079) is bis(1,10-phenanthrolin-10-ium-5,6-dione);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(1,10-phenanthrolin-10-ium-5,6-dione);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(1,10-phenanthrolin-10-ium-5,6-dione);bis(trifluoromethanesulfonate) is O=C1C(=O)c2ccc[nH+]c2-c2ncccc21.O=C1C(=O)c2ccc[nH+]c2-c2ncccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(1,10-phenanthrolin-10-ium-5,6-dione);bis(trifluoromethanesulfonate)?
The InChIKey is JOGDDDOQJDUXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H6N2O2.2CHF3O3S/c2*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;2*2-1(3,4)8(5,6)7/h2*1-6H;2*(H,5,6,7).
What are the key properties of bis(1,10-phenanthrolin-10-ium-5,6-dione);bis(trifluoromethanesulfonate)?
bis(1,10-phenanthrolin-10-ium-5,6-dione);bis(trifluoromethanesulfonate) has a molecular weight of 720.54 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,10-phenanthrolin-10-ium-5,6-dione);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139075079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).