copper;bis(2-methoxy-6-[methoxy-bis(6-methoxy-2-pyridinyl)methyl]pyridine);propan-2-one;bis(trifluoromethanesulfonate)

C45H48CuF6N6O15S2 — CID 139134925

IUPACcopper;bis(2-methoxy-6-[methoxy-bis(6-methoxy-2-pyridinyl)methyl]pyridine);propan-2-one;bis(trifluoromethanesulfonate)
SMILESCC(C)=O.COc1cccc(C(OC)(c2cccc(OC)n2)c2cccc(OC)n2)n1.COc1cccc(C(OC)(c2cccc(OC)n2)c2cccc(OC)n2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2]
InChIInChI=1S/2C20H21N3O4.C3H6O.2CHF3O3S.Cu/c2*1-24-17-11-5-8-14(21-17)20(27-4,15-9-6-12-18(22-15)25-2)16-10-7-13-19(23-16)26-3;1-3(2)4;2*2-1(3,4)8(5,6)7;/h2*5-13H,1-4H3;1-2H3;2*(H,5,6,7);/q;;;;;+2/p-2
InChIKeyYYCMSHVPPKBNFM-UHFFFAOYSA-L
MW1154.57 g/mol
LogP6.37
Rot. Bonds14

About copper;bis(2-methoxy-6-[methoxy-bis(6-methoxy-2-pyridinyl)methyl]pyridine);propan-2-one;bis(trifluoromethanesulfonate)

copper;bis(2-methoxy-6-[methoxy-bis(6-methoxy-2-pyridinyl)methyl]pyridine);propan-2-one;bis(trifluoromethanesulfonate) (PubChem CID 139134925) has the molecular formula C45H48CuF6N6O15S2 and a molecular weight of 1154.57 g/mol. Its IUPAC name is copper;bis(2-methoxy-6-[methoxy-bis(6-methoxy-2-pyridinyl)methyl]pyridine);propan-2-one;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namecopper;bis(2-methoxy-6-[methoxy-bis(6-methoxy-2-pyridinyl)methyl]pyridine);propan-2-one;bis(trifluoromethanesulfonate)
PubChem CID139134925
Molecular FormulaC45H48CuF6N6O15S2
Molecular Weight1154.57 g/mol
Exact Mass1153.18
IUPAC Namecopper;bis(2-methoxy-6-[methoxy-bis(6-methoxy-2-pyridinyl)methyl]pyridine);propan-2-one;bis(trifluoromethanesulfonate)
SMILESCC(C)=O.COc1cccc(C(OC)(c2cccc(OC)n2)c2cccc(OC)n2)n1.COc1cccc(C(OC)(c2cccc(OC)n2)c2cccc(OC)n2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2]
InChIInChI=1S/2C20H21N3O4.C3H6O.2CHF3O3S.Cu/c2*1-24-17-11-5-8-14(21-17)20(27-4,15-9-6-12-18(22-15)25-2)16-10-7-13-19(23-16)26-3;1-3(2)4;2*2-1(3,4)8(5,6)7;/h2*5-13H,1-4H3;1-2H3;2*(H,5,6,7);/q;;;;;+2/p-2
InChIKeyYYCMSHVPPKBNFM-UHFFFAOYSA-L
XLogP6.37
TPSA282.65 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.57
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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

Bis(copper(1+));tetrakis(2-methoxy-6-[methoxy(dipyridin-2-yl)methyl]pyridine);bis(trifluoromethanesulfonate)
CID 139134924

Frequently Asked Questions

What is the IUPAC name of copper;bis(2-methoxy-6-[methoxy-bis(6-methoxy-2-pyridinyl)methyl]pyridine);propan-2-one;bis(trifluoromethanesulfonate)?
The IUPAC name of copper;bis(2-methoxy-6-[methoxy-bis(6-methoxy-2-pyridinyl)methyl]pyridine);propan-2-one;bis(trifluoromethanesulfonate) (CID 139134925) is copper;bis(2-methoxy-6-[methoxy-bis(6-methoxy-2-pyridinyl)methyl]pyridine);propan-2-one;bis(trifluoromethanesulfonate).
What is the SMILES notation for copper;bis(2-methoxy-6-[methoxy-bis(6-methoxy-2-pyridinyl)methyl]pyridine);propan-2-one;bis(trifluoromethanesulfonate)?
The canonical SMILES for copper;bis(2-methoxy-6-[methoxy-bis(6-methoxy-2-pyridinyl)methyl]pyridine);propan-2-one;bis(trifluoromethanesulfonate) is CC(C)=O.COc1cccc(C(OC)(c2cccc(OC)n2)c2cccc(OC)n2)n1.COc1cccc(C(OC)(c2cccc(OC)n2)c2cccc(OC)n2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].
What is the InChIKey of copper;bis(2-methoxy-6-[methoxy-bis(6-methoxy-2-pyridinyl)methyl]pyridine);propan-2-one;bis(trifluoromethanesulfonate)?
The InChIKey is YYCMSHVPPKBNFM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H21N3O4.C3H6O.2CHF3O3S.Cu/c2*1-24-17-11-5-8-14(21-17)20(27-4,15-9-6-12-18(22-15)25-2)16-10-7-13-19(23-16)26-3;1-3(2)4;2*2-1(3,4)8(5,6)7;/h2*5-13H,1-4H3;1-2H3;2*(H,5,6,7);/q;;;;;+2/p-2.
What are the key properties of copper;bis(2-methoxy-6-[methoxy-bis(6-methoxy-2-pyridinyl)methyl]pyridine);propan-2-one;bis(trifluoromethanesulfonate)?
copper;bis(2-methoxy-6-[methoxy-bis(6-methoxy-2-pyridinyl)methyl]pyridine);propan-2-one;bis(trifluoromethanesulfonate) has a molecular weight of 1154.57 g/mol, XLogP of 6.37, 14 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(2-methoxy-6-[methoxy-bis(6-methoxy-2-pyridinyl)methyl]pyridine);propan-2-one;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139134925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).