acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate

C20H18CuF3N4O4S — CID 139134921

IUPACacetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate
SMILESCC#N.COC(c1ccccn1)(c1ccccn1)c1ccccn1.O=S(=O)([O-])C(F)(F)F.[Cu+]
InChIInChI=1S/C17H15N3O.C2H3N.CHF3O3S.Cu/c1-21-17(14-8-2-5-11-18-14,15-9-3-6-12-19-15)16-10-4-7-13-20-16;1-2-3;2-1(3,4)8(5,6)7;/h2-13H,1H3;1H3;(H,5,6,7);/q;;;+1/p-1
InChIKeyJUWQYJIBFLPBNT-UHFFFAOYSA-M
MW531.00 g/mol
LogP3.39
Rot. Bonds4

About acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate

acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate (PubChem CID 139134921) has the molecular formula C20H18CuF3N4O4S and a molecular weight of 531.00 g/mol. Its IUPAC name is acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate.

Molecular Properties

Compound Nameacetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate
PubChem CID139134921
Molecular FormulaC20H18CuF3N4O4S
Molecular Weight531.00 g/mol
Exact Mass530.03
IUPAC Nameacetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate
SMILESCC#N.COC(c1ccccn1)(c1ccccn1)c1ccccn1.O=S(=O)([O-])C(F)(F)F.[Cu+]
InChIInChI=1S/C17H15N3O.C2H3N.CHF3O3S.Cu/c1-21-17(14-8-2-5-11-18-14,15-9-3-6-12-19-15)16-10-4-7-13-20-16;1-2-3;2-1(3,4)8(5,6)7;/h2-13H,1H3;1H3;(H,5,6,7);/q;;;+1/p-1
InChIKeyJUWQYJIBFLPBNT-UHFFFAOYSA-M
XLogP3.39
TPSA128.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.00
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[Co(bpyPY2OH)(MeCN)(OTf)](OTf)
CID 139042188
Disilver;bis(2,6-bis[methoxy(dipyridin-2-yl)methyl]pyridine);methanol;bis(trifluoromethanesulfonate)
CID 139128022
Copper(1+);bis(2-[methoxy(dipyridin-2-yl)methyl]pyridine);propan-2-one;trifluoromethanesulfonate
CID 139134923
Bis(copper(1+));tetrakis(2-methoxy-6-[methoxy(dipyridin-2-yl)methyl]pyridine);bis(trifluoromethanesulfonate)
CID 139134924
Oxidanium;2,6-bis[methoxy(dipyridin-2-yl)methyl]pyridine;iron(2+);bis(trifluoromethanesulfonate)
CID 168337339
Copper(1+);2-methoxy-6-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate;triphenylphosphanium
CID 168337514
Disilver;bis(2,6-bis[methoxy(dipyridin-2-yl)methyl]pyridine);ditetrafluoroborate
CID 139128021
ZINC;acetonitrile;2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;dihexafluorophosphate
CID 139181337
aqua(2,6-(bis(bis-2-pyridyl0methoxymethane)pyridine)cobalt(II) percloro
CID 168350412
2,6-Bis[methoxy(dipyridin-2-yl)methyl]pyridine
CID 22995374
chlorocopper(1+);2-[methoxy-di(piperidin-1-id-2-yl)methyl]-6-(methoxy-piperidin-1-id-2-yl-pyridin-2-ylmethyl)-2H-pyridin-1-ide
CID 5232948
chlorocopper(1+);2-[methoxy-di(piperidin-1-id-2-yl)methyl]-6-(methoxy-piperidin-1-id-2-yl-pyridin-2-ylmethyl)-2H-pyridin-1-ide
CID 50921293

Frequently Asked Questions

What is the IUPAC name of acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate?
The IUPAC name of acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate (CID 139134921) is acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate.
What is the SMILES notation for acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate?
The canonical SMILES for acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate is CC#N.COC(c1ccccn1)(c1ccccn1)c1ccccn1.O=S(=O)([O-])C(F)(F)F.[Cu+].
What is the InChIKey of acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate?
The InChIKey is JUWQYJIBFLPBNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N3O.C2H3N.CHF3O3S.Cu/c1-21-17(14-8-2-5-11-18-14,15-9-3-6-12-19-15)16-10-4-7-13-20-16;1-2-3;2-1(3,4)8(5,6)7;/h2-13H,1H3;1H3;(H,5,6,7);/q;;;+1/p-1.
What are the key properties of acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate?
acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate has a molecular weight of 531.00 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate is sourced from PubChem (CID 139134921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).