copper;bis([6-(pyridine-3-carbonyl)-2-pyridinyl]-pyridin-3-ylmethanone);ditetrafluoroborate

C34H22B2CuF8N6O4 — CID 139194650

IUPACcopper;bis([6-(pyridine-3-carbonyl)-2-pyridinyl]-pyridin-3-ylmethanone);ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.O=C(c1cccnc1)c1cccc(C(=O)c2cccnc2)n1.O=C(c1cccnc1)c1cccc(C(=O)c2cccnc2)n1.[Cu+2]
InChIInChI=1S/2C17H11N3O2.2BF4.Cu/c2*21-16(12-4-2-8-18-10-12)14-6-1-7-15(20-14)17(22)13-5-3-9-19-11-13;2*2-1(3,4)5;/h2*1-11H;;;/q;;2*-1;+2
InChIKeyMLJJYHXMTDOVTD-UHFFFAOYSA-N
MW815.74 g/mol
LogP7.26
Rot. Bonds8

About copper;bis([6-(pyridine-3-carbonyl)-2-pyridinyl]-pyridin-3-ylmethanone);ditetrafluoroborate

copper;bis([6-(pyridine-3-carbonyl)-2-pyridinyl]-pyridin-3-ylmethanone);ditetrafluoroborate (PubChem CID 139194650) has the molecular formula C34H22B2CuF8N6O4 and a molecular weight of 815.74 g/mol. Its IUPAC name is copper;bis([6-(pyridine-3-carbonyl)-2-pyridinyl]-pyridin-3-ylmethanone);ditetrafluoroborate.

Molecular Properties

Compound Namecopper;bis([6-(pyridine-3-carbonyl)-2-pyridinyl]-pyridin-3-ylmethanone);ditetrafluoroborate
PubChem CID139194650
Molecular FormulaC34H22B2CuF8N6O4
Molecular Weight815.74 g/mol
Exact Mass815.11
IUPAC Namecopper;bis([6-(pyridine-3-carbonyl)-2-pyridinyl]-pyridin-3-ylmethanone);ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.O=C(c1cccnc1)c1cccc(C(=O)c2cccnc2)n1.O=C(c1cccnc1)c1cccc(C(=O)c2cccnc2)n1.[Cu+2]
InChIInChI=1S/2C17H11N3O2.2BF4.Cu/c2*21-16(12-4-2-8-18-10-12)14-6-1-7-15(20-14)17(22)13-5-3-9-19-11-13;2*2-1(3,4)5;/h2*1-11H;;;/q;;2*-1;+2
InChIKeyMLJJYHXMTDOVTD-UHFFFAOYSA-N
XLogP7.26
TPSA145.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.74
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-Fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
CID 163385523
[4-Fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
CID 163385652
(E)-3-phenyl-1-(2-pyridyl)prop-2-en-1-one; 2-(2-pyridyl)pyridine; ruthenium(2+); dihexafluorophosphate
CID 6481872
(E)-3-[4-[(E)-3-oxo-3-(2-pyridyl)prop-1-enyl]phenyl]-1-(2-pyridyl)prop-2-en-1-one; 2-(2-pyridyl)pyridine; ruthenium(2+); tetrahexafluorophosphate
CID 11980897
11-[5-(5,12-Dioxopyrido[2,3-b]acridin-11-yl)-3-pyridinyl]pyrido[2,3-b]acridine-5,12-dione
CID 393106
Disilver;bis([6-(pyridine-4-carbonyl)-2-pyridinyl]-pyridin-4-ylmethanone);bis(trifluoromethanesulfonate)
CID 139144392
Disilver;bis(pyridin-2-yl(pyridin-4-yl)methanone);bis(trifluoromethanesulfonate)
CID 139179369
1-[6-(3-Oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione
CID 123224159
CID 139162752
CID 139162752
1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[(3R,4S)-3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone
CID 58073313
1-[5-[4-(3,4-Difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]ethanone
CID 58073362
1-[5-[4-[(4-Fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone
CID 76687298

Frequently Asked Questions

What is the IUPAC name of copper;bis([6-(pyridine-3-carbonyl)-2-pyridinyl]-pyridin-3-ylmethanone);ditetrafluoroborate?
The IUPAC name of copper;bis([6-(pyridine-3-carbonyl)-2-pyridinyl]-pyridin-3-ylmethanone);ditetrafluoroborate (CID 139194650) is copper;bis([6-(pyridine-3-carbonyl)-2-pyridinyl]-pyridin-3-ylmethanone);ditetrafluoroborate.
What is the SMILES notation for copper;bis([6-(pyridine-3-carbonyl)-2-pyridinyl]-pyridin-3-ylmethanone);ditetrafluoroborate?
The canonical SMILES for copper;bis([6-(pyridine-3-carbonyl)-2-pyridinyl]-pyridin-3-ylmethanone);ditetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.O=C(c1cccnc1)c1cccc(C(=O)c2cccnc2)n1.O=C(c1cccnc1)c1cccc(C(=O)c2cccnc2)n1.[Cu+2].
What is the InChIKey of copper;bis([6-(pyridine-3-carbonyl)-2-pyridinyl]-pyridin-3-ylmethanone);ditetrafluoroborate?
The InChIKey is MLJJYHXMTDOVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H11N3O2.2BF4.Cu/c2*21-16(12-4-2-8-18-10-12)14-6-1-7-15(20-14)17(22)13-5-3-9-19-11-13;2*2-1(3,4)5;/h2*1-11H;;;/q;;2*-1;+2.
What are the key properties of copper;bis([6-(pyridine-3-carbonyl)-2-pyridinyl]-pyridin-3-ylmethanone);ditetrafluoroborate?
copper;bis([6-(pyridine-3-carbonyl)-2-pyridinyl]-pyridin-3-ylmethanone);ditetrafluoroborate has a molecular weight of 815.74 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis([6-(pyridine-3-carbonyl)-2-pyridinyl]-pyridin-3-ylmethanone);ditetrafluoroborate is sourced from PubChem (CID 139194650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).