bis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate)

C38H30F6FeN6O8S2 — CID 11535298

IUPACbis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate)
SMILESO=C(NC(c1ccccn1)c1ccccn1)c1ccccc1.O=C(NC(c1ccccn1)c1ccccn1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
InChIInChI=1S/2C18H15N3O.2CHF3O3S.Fe/c2*22-18(14-8-2-1-3-9-14)21-17(15-10-4-6-12-19-15)16-11-5-7-13-20-16;2*2-1(3,4)8(5,6)7;/h2*1-13,17H,(H,21,22);2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyHQZXWDHKDLQGNS-UHFFFAOYSA-L
MW932.66 g/mol
LogP6.09
Rot. Bonds8

About bis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate)

bis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate) (PubChem CID 11535298) has the molecular formula C38H30F6FeN6O8S2 and a molecular weight of 932.66 g/mol. Its IUPAC name is bis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate)
PubChem CID11535298
Molecular FormulaC38H30F6FeN6O8S2
Molecular Weight932.66 g/mol
Exact Mass932.08
IUPAC Namebis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate)
SMILESO=C(NC(c1ccccn1)c1ccccn1)c1ccccc1.O=C(NC(c1ccccn1)c1ccccn1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
InChIInChI=1S/2C18H15N3O.2CHF3O3S.Fe/c2*22-18(14-8-2-1-3-9-14)21-17(15-10-4-6-12-19-15)16-11-5-7-13-20-16;2*2-1(3,4)8(5,6)7;/h2*1-13,17H,(H,21,22);2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyHQZXWDHKDLQGNS-UHFFFAOYSA-L
XLogP6.09
TPSA224.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.66
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-2-phenyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
CID 145986895
3-(3-fluoro-2-pyridinyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
CID 145989272
5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide
CID 24916864
Benzamide, N,N'-(1,2-di-4-pyridinyl-1,2-ethanediyl)bis(4-(trifluoromethyl)-
CID 3059940
N-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 40780531
5-[2-[(1S)-1-[[(1S)-1-[3-(3-carbamoyl-4-fluoro-phenyl)-2-pyridyl]-2-(3,5-difluorophenyl)ethyl]sulfamoylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridyl]-2-fluoro-benzamide
CID 122647467
5,6-Dioxo-1,10-phenanthrolin-1-ium trifluoromethanesulfonate
CID 139075079
2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;bis(trifluoromethanesulfonate)
CID 139091445
bis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate)
CID 139118893
Disilver;bis([6-(pyridine-4-carbonyl)-2-pyridinyl]-pyridin-4-ylmethanone);bis(trifluoromethanesulfonate)
CID 139144392
disilver;bis(N-[2-(pyridine-3-carbonylamino)phenyl]pyridine-3-carboxamide);bis(trifluoromethanesulfonate)
CID 139145614
Disilver;bis(pyridin-2-yl(pyridin-4-yl)methanone);bis(trifluoromethanesulfonate)
CID 139179369

Frequently Asked Questions

What is the IUPAC name of bis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate) (CID 11535298) is bis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate) is O=C(NC(c1ccccn1)c1ccccn1)c1ccccc1.O=C(NC(c1ccccn1)c1ccccn1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].
What is the InChIKey of bis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate)?
The InChIKey is HQZXWDHKDLQGNS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15N3O.2CHF3O3S.Fe/c2*22-18(14-8-2-1-3-9-14)21-17(15-10-4-6-12-19-15)16-11-5-7-13-20-16;2*2-1(3,4)8(5,6)7;/h2*1-13,17H,(H,21,22);2*(H,5,6,7);/q;;;;+2/p-2.
What are the key properties of bis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate)?
bis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate) has a molecular weight of 932.66 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(dipyridin-2-ylmethyl)benzamide);iron(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 11535298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).