dicopper;bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);tetrakis(trifluoromethanesulfonate)

C52H42Cu2F12N10O12S4 — CID 139138982

IUPACdicopper;bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);tetrakis(trifluoromethanesulfonate)
SMILESC(=N/c1cccc(N(Cc2ccccn2)Cc2ccccn2)c1)\c1ccccn1.C(=N/c1cccc(N(Cc2ccccn2)Cc2ccccn2)c1)\c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2]
InChIInChI=1S/2C24H21N5.4CHF3O3S.2Cu/c2*1-4-13-25-21(8-1)17-28-20-11-7-12-24(16-20)29(18-22-9-2-5-14-26-22)19-23-10-3-6-15-27-23;4*2-1(3,4)8(5,6)7;;/h2*1-17H,18-19H2;4*(H,5,6,7);;/q;;;;;;2*+2/p-4/b2*28-17+;;;;;;
InChIKeyLSQWBGUZECCTDG-MDJCDAAASA-J
MW1482.30 g/mol
LogP9.86
Rot. Bonds14

About dicopper;bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);tetrakis(trifluoromethanesulfonate)

dicopper;bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);tetrakis(trifluoromethanesulfonate) (PubChem CID 139138982) has the molecular formula C52H42Cu2F12N10O12S4 and a molecular weight of 1482.30 g/mol. Its IUPAC name is dicopper;bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Namedicopper;bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);tetrakis(trifluoromethanesulfonate)
PubChem CID139138982
Molecular FormulaC52H42Cu2F12N10O12S4
Molecular Weight1482.30 g/mol
Exact Mass1480.03
IUPAC Namedicopper;bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);tetrakis(trifluoromethanesulfonate)
SMILESC(=N/c1cccc(N(Cc2ccccn2)Cc2ccccn2)c1)\c1ccccn1.C(=N/c1cccc(N(Cc2ccccn2)Cc2ccccn2)c1)\c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2]
InChIInChI=1S/2C24H21N5.4CHF3O3S.2Cu/c2*1-4-13-25-21(8-1)17-28-20-11-7-12-24(16-20)29(18-22-9-2-5-14-26-22)19-23-10-3-6-15-27-23;4*2-1(3,4)8(5,6)7;;/h2*1-17H,18-19H2;4*(H,5,6,7);;/q;;;;;;2*+2/p-4/b2*28-17+;;;;;;
InChIKeyLSQWBGUZECCTDG-MDJCDAAASA-J
XLogP9.86
TPSA337.34 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001482.30
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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tris-(2,2'-bipyridine)cobalt(II)di(bis(trifluoromethane)sulfonimide)
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iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)
CID 53350275
bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide
CID 53350282
[(S)-(pmpp)Mn(CF3SO3)2
CID 139040573
Di-mu-hydroxo-bis[(2,2'-bipyridine)palladium(II)] trifluoromethanesulfonate
CID 139069164
[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008
Hexasilver;bis(4,5,10,11,16,17-hexapyridin-2-yl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene);hexakis(trifluoromethanesulfonate);hexahydrate
CID 139089119
Hexakis(acetonitrile);tetrakis(2,6-dipyridin-2-ylpyridine);tetrakis(rhodium);tetrakis(trifluoromethanesulfonate)
CID 139106827
Tetrakis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(rhodium(2+));tetrakis(trifluoromethanesulfonate)
CID 139106828
Bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate
CID 139119193
benzene;bis(N,N-dimethylpyridin-4-amine);bis(2,6-dipyridin-2-ylpyridine);bis(gold(3+));hexakis(trifluoromethanesulfonate)
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Frequently Asked Questions

What is the IUPAC name of dicopper;bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);tetrakis(trifluoromethanesulfonate)?
The IUPAC name of dicopper;bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);tetrakis(trifluoromethanesulfonate) (CID 139138982) is dicopper;bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for dicopper;bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for dicopper;bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);tetrakis(trifluoromethanesulfonate) is C(=N/c1cccc(N(Cc2ccccn2)Cc2ccccn2)c1)\c1ccccn1.C(=N/c1cccc(N(Cc2ccccn2)Cc2ccccn2)c1)\c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);tetrakis(trifluoromethanesulfonate)?
The InChIKey is LSQWBGUZECCTDG-MDJCDAAASA-J. The full InChI is InChI=1S/2C24H21N5.4CHF3O3S.2Cu/c2*1-4-13-25-21(8-1)17-28-20-11-7-12-24(16-20)29(18-22-9-2-5-14-26-22)19-23-10-3-6-15-27-23;4*2-1(3,4)8(5,6)7;;/h2*1-17H,18-19H2;4*(H,5,6,7);;/q;;;;;;2*+2/p-4/b2*28-17+;;;;;;.
What are the key properties of dicopper;bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);tetrakis(trifluoromethanesulfonate)?
dicopper;bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);tetrakis(trifluoromethanesulfonate) has a molecular weight of 1482.30 g/mol, XLogP of 9.86, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139138982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).