dicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide

C44H51Cu2F9N8O12S3 — CID 139125813

IUPACdicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide
SMILESCCOCC.CO.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].[OH-].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/2C18H18N4.C4H10O.3CHF3O3S.CH4O.2Cu.H2O/c2*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;1-3-5-4-2;3*2-1(3,4)8(5,6)7;1-2;;;/h2*1-12H,13-15H2;3-4H2,1-2H3;3*(H,5,6,7);2H,1H3;;;1H2/q;;;;;;;2*+2;/p-4
InChIKeyUBMXMAQZDLSSJF-UHFFFAOYSA-J
MW1278.21 g/mol
LogP6.77
Rot. Bonds14

About dicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide

dicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide (PubChem CID 139125813) has the molecular formula C44H51Cu2F9N8O12S3 and a molecular weight of 1278.21 g/mol. Its IUPAC name is dicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide.

Molecular Properties

Compound Namedicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide
PubChem CID139125813
Molecular FormulaC44H51Cu2F9N8O12S3
Molecular Weight1278.21 g/mol
Exact Mass1276.12
IUPAC Namedicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide
SMILESCCOCC.CO.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].[OH-].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/2C18H18N4.C4H10O.3CHF3O3S.CH4O.2Cu.H2O/c2*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;1-3-5-4-2;3*2-1(3,4)8(5,6)7;1-2;;;/h2*1-12H,13-15H2;3-4H2,1-2H3;3*(H,5,6,7);2H,1H3;;;1H2/q;;;;;;;2*+2;/p-4
InChIKeyUBMXMAQZDLSSJF-UHFFFAOYSA-J
XLogP6.77
TPSA314.88 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.21
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze dicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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)
CID 139123495
tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide
CID 139125462
bis(europium(3+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetrakis(trifluoromethanesulfonate);dihydroxide
CID 139129491
octacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide
CID 139130589
Tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate)
CID 139132379
Tris(acetonitrile);bis(terbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate)
CID 139132380
dicopper;bis(N,N-bis(pyridin-2-ylmethyl)-3-(pyridin-2-ylmethylideneamino)aniline);tetrakis(trifluoromethanesulfonate)
CID 139138982

Frequently Asked Questions

What is the IUPAC name of dicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide?
The IUPAC name of dicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide (CID 139125813) is dicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide.
What is the SMILES notation for dicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide?
The canonical SMILES for dicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide is CCOCC.CO.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].[OH-].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of dicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide?
The InChIKey is UBMXMAQZDLSSJF-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H18N4.C4H10O.3CHF3O3S.CH4O.2Cu.H2O/c2*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;1-3-5-4-2;3*2-1(3,4)8(5,6)7;1-2;;;/h2*1-12H,13-15H2;3-4H2,1-2H3;3*(H,5,6,7);2H,1H3;;;1H2/q;;;;;;;2*+2;/p-4.
What are the key properties of dicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide?
dicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide has a molecular weight of 1278.21 g/mol, XLogP of 6.77, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;ethoxyethane;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide is sourced from PubChem (CID 139125813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).