tetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate

C64H76Cl4Cu4N8O16S4 — CID 139120118

IUPACtetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate
SMILESCc1cccc(CN(CC[S-])Cc2ccccn2)c1.Cc1cccc(CN(CC[S-])Cc2ccccn2)c1.Cc1cccc(CN(CC[S-])Cc2ccccn2)c1.Cc1cccc(CN(CC[S-])Cc2ccccn2)c1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/4C16H20N2S.4ClHO4.4Cu/c4*1-14-5-4-6-15(11-14)12-18(9-10-19)13-16-7-2-3-8-17-16;4*2-1(3,4)5;;;;/h4*2-8,11,19H,9-10,12-13H2,1H3;4*(H,2,3,4,5);;;;/q;;;;;;;;4*+2/p-8
InChIKeyNIROBJKTSIIWMY-UHFFFAOYSA-F
MW1737.62 g/mol
LogP-7.28
Rot. Bonds24

About tetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate

tetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate (PubChem CID 139120118) has the molecular formula C64H76Cl4Cu4N8O16S4 and a molecular weight of 1737.62 g/mol. Its IUPAC name is tetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate.

Molecular Properties

Compound Nametetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate
PubChem CID139120118
Molecular FormulaC64H76Cl4Cu4N8O16S4
Molecular Weight1737.62 g/mol
Exact Mass1732.02
IUPAC Nametetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate
SMILESCc1cccc(CN(CC[S-])Cc2ccccn2)c1.Cc1cccc(CN(CC[S-])Cc2ccccn2)c1.Cc1cccc(CN(CC[S-])Cc2ccccn2)c1.Cc1cccc(CN(CC[S-])Cc2ccccn2)c1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/4C16H20N2S.4ClHO4.4Cu/c4*1-14-5-4-6-15(11-14)12-18(9-10-19)13-16-7-2-3-8-17-16;4*2-1(3,4)5;;;;/h4*2-8,11,19H,9-10,12-13H2,1H3;4*(H,2,3,4,5);;;;/q;;;;;;;;4*+2/p-8
InChIKeyNIROBJKTSIIWMY-UHFFFAOYSA-F
XLogP-7.28
TPSA433.48 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001737.62
LogP ≤ 5-7.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 120982668
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol
CID 101353983
2-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)ethanamine
CID 144884135
N,N-dimethyl-N'-(pyridin-2-ylmethyl)-N'-[(3-pyrimidin-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 46961968
6-[[(6-amino-2-pyridinyl)methyl-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]amino]methyl]pyridin-2-amine
CID 44598597
1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 44598640
N,N-dimethyl-N'-[(3-propan-2-yloxyphenyl)methyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 46954083
hexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate
CID 139199469
N'-benzyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 39357118
4-amino-N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)butanamide
CID 119878034

Frequently Asked Questions

What is the IUPAC name of tetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate?
The IUPAC name of tetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate (CID 139120118) is tetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate.
What is the SMILES notation for tetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate?
The canonical SMILES for tetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate is Cc1cccc(CN(CC[S-])Cc2ccccn2)c1.Cc1cccc(CN(CC[S-])Cc2ccccn2)c1.Cc1cccc(CN(CC[S-])Cc2ccccn2)c1.Cc1cccc(CN(CC[S-])Cc2ccccn2)c1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of tetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate?
The InChIKey is NIROBJKTSIIWMY-UHFFFAOYSA-F. The full InChI is InChI=1S/4C16H20N2S.4ClHO4.4Cu/c4*1-14-5-4-6-15(11-14)12-18(9-10-19)13-16-7-2-3-8-17-16;4*2-1(3,4)5;;;;/h4*2-8,11,19H,9-10,12-13H2,1H3;4*(H,2,3,4,5);;;;/q;;;;;;;;4*+2/p-8.
What are the key properties of tetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate?
tetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate has a molecular weight of 1737.62 g/mol, XLogP of -7.28, 24 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate is sourced from PubChem (CID 139120118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).