tetracopper;tetrakis(2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);bis(propan-2-one);tetratetrafluoroborate

C66H84B4Cu4F16N12O2S4 — CID 139142072

IUPACtetracopper;tetrakis(2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);bis(propan-2-one);tetratetrafluoroborate
SMILESCC(C)=O.CC(C)=O.Cc1cccc(CN(CC[S-])Cc2ccccn2)n1.Cc1cccc(CN(CC[S-])Cc2ccccn2)n1.Cc1cccc(CN(CC[S-])Cc2ccccn2)n1.Cc1cccc(CN(CC[S-])Cc2ccccn2)n1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/4C15H19N3S.2C3H6O.4BF4.4Cu/c4*1-13-5-4-7-15(17-13)12-18(9-10-19)11-14-6-2-3-8-16-14;2*1-3(2)4;4*2-1(3,4)5;;;;/h4*2-8,19H,9-12H2,1H3;2*1-2H3;;;;;;;;/q;;;;;;4*-1;4*+2/p-4
InChIKeyWJZQBCBTOUSIEG-UHFFFAOYSA-J
MW1807.15 g/mol
LogP15.72
Rot. Bonds24

About tetracopper;tetrakis(2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);bis(propan-2-one);tetratetrafluoroborate

tetracopper;tetrakis(2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);bis(propan-2-one);tetratetrafluoroborate (PubChem CID 139142072) has the molecular formula C66H84B4Cu4F16N12O2S4 and a molecular weight of 1807.15 g/mol. Its IUPAC name is tetracopper;tetrakis(2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);bis(propan-2-one);tetratetrafluoroborate.

Molecular Properties

Compound Nametetracopper;tetrakis(2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);bis(propan-2-one);tetratetrafluoroborate
PubChem CID139142072
Molecular FormulaC66H84B4Cu4F16N12O2S4
Molecular Weight1807.15 g/mol
Exact Mass1804.30
IUPAC Nametetracopper;tetrakis(2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);bis(propan-2-one);tetratetrafluoroborate
SMILESCC(C)=O.CC(C)=O.Cc1cccc(CN(CC[S-])Cc2ccccn2)n1.Cc1cccc(CN(CC[S-])Cc2ccccn2)n1.Cc1cccc(CN(CC[S-])Cc2ccccn2)n1.Cc1cccc(CN(CC[S-])Cc2ccccn2)n1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/4C15H19N3S.2C3H6O.4BF4.4Cu/c4*1-13-5-4-7-15(17-13)12-18(9-10-19)11-14-6-2-3-8-16-14;2*1-3(2)4;4*2-1(3,4)5;;;;/h4*2-8,19H,9-12H2,1H3;2*1-2H3;;;;;;;;/q;;;;;;4*-1;4*+2/p-4
InChIKeyWJZQBCBTOUSIEG-UHFFFAOYSA-J
XLogP15.72
TPSA150.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001807.15
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

dicopper;bis((2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate);bis(propan-2-one);ditetrafluoroborate
CID 139140425

Frequently Asked Questions

What is the IUPAC name of tetracopper;tetrakis(2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);bis(propan-2-one);tetratetrafluoroborate?
The IUPAC name of tetracopper;tetrakis(2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);bis(propan-2-one);tetratetrafluoroborate (CID 139142072) is tetracopper;tetrakis(2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);bis(propan-2-one);tetratetrafluoroborate.
What is the SMILES notation for tetracopper;tetrakis(2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);bis(propan-2-one);tetratetrafluoroborate?
The canonical SMILES for tetracopper;tetrakis(2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);bis(propan-2-one);tetratetrafluoroborate is CC(C)=O.CC(C)=O.Cc1cccc(CN(CC[S-])Cc2ccccn2)n1.Cc1cccc(CN(CC[S-])Cc2ccccn2)n1.Cc1cccc(CN(CC[S-])Cc2ccccn2)n1.Cc1cccc(CN(CC[S-])Cc2ccccn2)n1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2].
What is the InChIKey of tetracopper;tetrakis(2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);bis(propan-2-one);tetratetrafluoroborate?
The InChIKey is WJZQBCBTOUSIEG-UHFFFAOYSA-J. The full InChI is InChI=1S/4C15H19N3S.2C3H6O.4BF4.4Cu/c4*1-13-5-4-7-15(17-13)12-18(9-10-19)11-14-6-2-3-8-16-14;2*1-3(2)4;4*2-1(3,4)5;;;;/h4*2-8,19H,9-12H2,1H3;2*1-2H3;;;;;;;;/q;;;;;;4*-1;4*+2/p-4.
What are the key properties of tetracopper;tetrakis(2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);bis(propan-2-one);tetratetrafluoroborate?
tetracopper;tetrakis(2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);bis(propan-2-one);tetratetrafluoroborate has a molecular weight of 1807.15 g/mol, XLogP of 15.72, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;tetrakis(2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);bis(propan-2-one);tetratetrafluoroborate is sourced from PubChem (CID 139142072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).