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

C36H48B2Cu2F8N6O6S2 — CID 139140425

IUPACdicopper;bis((2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate);bis(propan-2-one);ditetrafluoroborate
SMILESCC(C)=O.CC(C)=O.C[C@H](CN(Cc1ccccn1)Cc1ccccn1)S(=O)[O-].C[C@H](CN(Cc1ccccn1)Cc1ccccn1)S(=O)[O-].F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[Cu+2]
InChIInChI=1S/2C15H19N3O2S.2C3H6O.2BF4.2Cu/c2*1-13(21(19)20)10-18(11-14-6-2-4-8-16-14)12-15-7-3-5-9-17-15;2*1-3(2)4;2*2-1(3,4)5;;/h2*2-9,13H,10-12H2,1H3,(H,19,20);2*1-2H3;;;;/q;;;;2*-1;2*+2/p-2/t2*13-;;;;;;/m11....../s1
InChIKeyXBSXPSKKEJUACZ-YSSLETBBSA-L
MW1025.65 g/mol
LogP7.28
Rot. Bonds14

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

dicopper;bis((2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate);bis(propan-2-one);ditetrafluoroborate (PubChem CID 139140425) has the molecular formula C36H48B2Cu2F8N6O6S2 and a molecular weight of 1025.65 g/mol. Its IUPAC name is dicopper;bis((2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate);bis(propan-2-one);ditetrafluoroborate.

Molecular Properties

Compound Namedicopper;bis((2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate);bis(propan-2-one);ditetrafluoroborate
PubChem CID139140425
Molecular FormulaC36H48B2Cu2F8N6O6S2
Molecular Weight1025.65 g/mol
Exact Mass1024.17
IUPAC Namedicopper;bis((2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate);bis(propan-2-one);ditetrafluoroborate
SMILESCC(C)=O.CC(C)=O.C[C@H](CN(Cc1ccccn1)Cc1ccccn1)S(=O)[O-].C[C@H](CN(Cc1ccccn1)Cc1ccccn1)S(=O)[O-].F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[Cu+2]
InChIInChI=1S/2C15H19N3O2S.2C3H6O.2BF4.2Cu/c2*1-13(21(19)20)10-18(11-14-6-2-4-8-16-14)12-15-7-3-5-9-17-15;2*1-3(2)4;2*2-1(3,4)5;;/h2*2-9,13H,10-12H2,1H3,(H,19,20);2*1-2H3;;;;/q;;;;2*-1;2*+2/p-2/t2*13-;;;;;;/m11....../s1
InChIKeyXBSXPSKKEJUACZ-YSSLETBBSA-L
XLogP7.28
TPSA172.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.65
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(S)-(pmpp)Mn(CF3SO3)2
CID 139040573
dicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate)
CID 139140427
dicopper;bis(copper(1+));tetrakis(N-(pyridin-2-ylmethyl)ethanimidate);bis(trifluoromethanesulfonate)
CID 139141773
Cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)
CID 139153054
[Cu(DPA-Me)2](OTf)2
CID 139193258
Bis(acetonitrile);bis(iron(5+));bis(1-methyl-4,7-bis(pyridin-2-ylmethyl)-1,4,7-triazonane);tetrakis(trifluoromethanesulfonate)
CID 168333300
bis(acetonitrile);iron(3+);bis(iron(4+));tris(oxygen(2-));tris(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate)
CID 168337013
bis(iron(4+));oxygen(2-);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);acetate;dihydrate
CID 168337876
bis(iron(4+));molybdenum;pentakis(oxygen(2-));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate)
CID 168348106
Tetracopper;tetrakis(2-[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);bis(propan-2-one);tetratetrafluoroborate
CID 139142072
ZINC;bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate
CID 139167524
Bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate
CID 139167526

Frequently Asked Questions

What is the IUPAC name of dicopper;bis((2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate);bis(propan-2-one);ditetrafluoroborate?
The IUPAC name of dicopper;bis((2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate);bis(propan-2-one);ditetrafluoroborate (CID 139140425) is dicopper;bis((2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate);bis(propan-2-one);ditetrafluoroborate.
What is the SMILES notation for dicopper;bis((2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate);bis(propan-2-one);ditetrafluoroborate?
The canonical SMILES for dicopper;bis((2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate);bis(propan-2-one);ditetrafluoroborate is CC(C)=O.CC(C)=O.C[C@H](CN(Cc1ccccn1)Cc1ccccn1)S(=O)[O-].C[C@H](CN(Cc1ccccn1)Cc1ccccn1)S(=O)[O-].F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis((2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate);bis(propan-2-one);ditetrafluoroborate?
The InChIKey is XBSXPSKKEJUACZ-YSSLETBBSA-L. The full InChI is InChI=1S/2C15H19N3O2S.2C3H6O.2BF4.2Cu/c2*1-13(21(19)20)10-18(11-14-6-2-4-8-16-14)12-15-7-3-5-9-17-15;2*1-3(2)4;2*2-1(3,4)5;;/h2*2-9,13H,10-12H2,1H3,(H,19,20);2*1-2H3;;;;/q;;;;2*-1;2*+2/p-2/t2*13-;;;;;;/m11....../s1.
What are the key properties of dicopper;bis((2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate);bis(propan-2-one);ditetrafluoroborate?
dicopper;bis((2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate);bis(propan-2-one);ditetrafluoroborate has a molecular weight of 1025.65 g/mol, XLogP of 7.28, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis((2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate);bis(propan-2-one);ditetrafluoroborate is sourced from PubChem (CID 139140425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).