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

C38H36CuF3N6O6S — CID 139134923

IUPACcopper(1+);bis(2-[methoxy(dipyridin-2-yl)methyl]pyridine);propan-2-one;trifluoromethanesulfonate
SMILESCC(C)=O.COC(c1ccccn1)(c1ccccn1)c1ccccn1.COC(c1ccccn1)(c1ccccn1)c1ccccn1.O=S(=O)([O-])C(F)(F)F.[Cu+]
InChIInChI=1S/2C17H15N3O.C3H6O.CHF3O3S.Cu/c2*1-21-17(14-8-2-5-11-18-14,15-9-3-6-12-19-15)16-10-4-7-13-20-16;1-3(2)4;2-1(3,4)8(5,6)7;/h2*2-13H,1H3;1-2H3;(H,5,6,7);/q;;;;+1/p-1
InChIKeyMQPXPUXFEXRWGK-UHFFFAOYSA-M
MW825.35 g/mol
LogP6.26
Rot. Bonds8

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

copper(1+);bis(2-[methoxy(dipyridin-2-yl)methyl]pyridine);propan-2-one;trifluoromethanesulfonate (PubChem CID 139134923) has the molecular formula C38H36CuF3N6O6S and a molecular weight of 825.35 g/mol. Its IUPAC name is copper(1+);bis(2-[methoxy(dipyridin-2-yl)methyl]pyridine);propan-2-one;trifluoromethanesulfonate.

Molecular Properties

Compound Namecopper(1+);bis(2-[methoxy(dipyridin-2-yl)methyl]pyridine);propan-2-one;trifluoromethanesulfonate
PubChem CID139134923
Molecular FormulaC38H36CuF3N6O6S
Molecular Weight825.35 g/mol
Exact Mass824.17
IUPAC Namecopper(1+);bis(2-[methoxy(dipyridin-2-yl)methyl]pyridine);propan-2-one;trifluoromethanesulfonate
SMILESCC(C)=O.COC(c1ccccn1)(c1ccccn1)c1ccccn1.COC(c1ccccn1)(c1ccccn1)c1ccccn1.O=S(=O)([O-])C(F)(F)F.[Cu+]
InChIInChI=1S/2C17H15N3O.C3H6O.CHF3O3S.Cu/c2*1-21-17(14-8-2-5-11-18-14,15-9-3-6-12-19-15)16-10-4-7-13-20-16;1-3(2)4;2-1(3,4)8(5,6)7;/h2*2-13H,1H3;1-2H3;(H,5,6,7);/q;;;;+1/p-1
InChIKeyMQPXPUXFEXRWGK-UHFFFAOYSA-M
XLogP6.26
TPSA170.07 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.35
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

Disilver;bis(2,6-bis[methoxy(dipyridin-2-yl)methyl]pyridine);methanol;bis(trifluoromethanesulfonate)
CID 139128022
Acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate
CID 139134921
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
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

Frequently Asked Questions

What is the IUPAC name of copper(1+);bis(2-[methoxy(dipyridin-2-yl)methyl]pyridine);propan-2-one;trifluoromethanesulfonate?
The IUPAC name of copper(1+);bis(2-[methoxy(dipyridin-2-yl)methyl]pyridine);propan-2-one;trifluoromethanesulfonate (CID 139134923) is copper(1+);bis(2-[methoxy(dipyridin-2-yl)methyl]pyridine);propan-2-one;trifluoromethanesulfonate.
What is the SMILES notation for copper(1+);bis(2-[methoxy(dipyridin-2-yl)methyl]pyridine);propan-2-one;trifluoromethanesulfonate?
The canonical SMILES for copper(1+);bis(2-[methoxy(dipyridin-2-yl)methyl]pyridine);propan-2-one;trifluoromethanesulfonate is CC(C)=O.COC(c1ccccn1)(c1ccccn1)c1ccccn1.COC(c1ccccn1)(c1ccccn1)c1ccccn1.O=S(=O)([O-])C(F)(F)F.[Cu+].
What is the InChIKey of copper(1+);bis(2-[methoxy(dipyridin-2-yl)methyl]pyridine);propan-2-one;trifluoromethanesulfonate?
The InChIKey is MQPXPUXFEXRWGK-UHFFFAOYSA-M. The full InChI is InChI=1S/2C17H15N3O.C3H6O.CHF3O3S.Cu/c2*1-21-17(14-8-2-5-11-18-14,15-9-3-6-12-19-15)16-10-4-7-13-20-16;1-3(2)4;2-1(3,4)8(5,6)7;/h2*2-13H,1H3;1-2H3;(H,5,6,7);/q;;;;+1/p-1.
What are the key properties of copper(1+);bis(2-[methoxy(dipyridin-2-yl)methyl]pyridine);propan-2-one;trifluoromethanesulfonate?
copper(1+);bis(2-[methoxy(dipyridin-2-yl)methyl]pyridine);propan-2-one;trifluoromethanesulfonate has a molecular weight of 825.35 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);bis(2-[methoxy(dipyridin-2-yl)methyl]pyridine);propan-2-one;trifluoromethanesulfonate is sourced from PubChem (CID 139134923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).