tetracopper;tetrakis(acetonitrile);tetrakis(1-pyrazol-2-id-3-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate

C72H76Cl4Cu4N24O16 — CID 139129816

IUPACtetracopper;tetrakis(acetonitrile);tetrakis(1-pyrazol-2-id-3-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate
SMILESCC#N.CC#N.CC#N.CC#N.[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-].c1ccc(CN(Cc2ccccn2)Cc2ccn[n-]2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccn[n-]2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccn[n-]2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccn[n-]2)nc1
InChIInChI=1S/4C16H16N5.4C2H3N.4ClHO4.4Cu/c4*1-3-8-17-14(5-1)11-21(13-16-7-10-19-20-16)12-15-6-2-4-9-18-15;4*1-2-3;4*2-1(3,4)5;;;;/h4*1-10H,11-13H2;4*1H3;4*(H,2,3,4,5);;;;/q4*-1;;;;;;;;;4*+2/p-4
InChIKeyUPQHCQMDQMKEMU-UHFFFAOYSA-J
MW1929.55 g/mol
LogP-8.79
Rot. Bonds24

About tetracopper;tetrakis(acetonitrile);tetrakis(1-pyrazol-2-id-3-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate

tetracopper;tetrakis(acetonitrile);tetrakis(1-pyrazol-2-id-3-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate (PubChem CID 139129816) has the molecular formula C72H76Cl4Cu4N24O16 and a molecular weight of 1929.55 g/mol. Its IUPAC name is tetracopper;tetrakis(acetonitrile);tetrakis(1-pyrazol-2-id-3-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate.

Molecular Properties

Compound Nametetracopper;tetrakis(acetonitrile);tetrakis(1-pyrazol-2-id-3-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate
PubChem CID139129816
Molecular FormulaC72H76Cl4Cu4N24O16
Molecular Weight1929.55 g/mol
Exact Mass1924.18
IUPAC Nametetracopper;tetrakis(acetonitrile);tetrakis(1-pyrazol-2-id-3-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate
SMILESCC#N.CC#N.CC#N.CC#N.[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-].c1ccc(CN(Cc2ccccn2)Cc2ccn[n-]2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccn[n-]2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccn[n-]2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccn[n-]2)nc1
InChIInChI=1S/4C16H16N5.4C2H3N.4ClHO4.4Cu/c4*1-3-8-17-14(5-1)11-21(13-16-7-10-19-20-16)12-15-6-2-4-9-18-15;4*1-2-3;4*2-1(3,4)5;;;;/h4*1-10H,11-13H2;4*1H3;4*(H,2,3,4,5);;;;/q4*-1;;;;;;;;;4*+2/p-4
InChIKeyUPQHCQMDQMKEMU-UHFFFAOYSA-J
XLogP-8.79
TPSA688.16 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds24
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001929.55
LogP ≤ 5-8.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

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Related Compounds

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2-(5-Methylpyrazol-2-id-3-yl)pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
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CID 140578653
Dichloroplatinum;bis(3,5-dimethylpyrazol-1-ide);methane;tris(2-(5-methylpyrazol-2-id-3-yl)pyridine);tetrakis(platinum(2+));bis(pyrazol-1-ide);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 157144331
3,5-Dimethylpyrazol-1-ide;ethane;3-methylpyrazol-2-ide;2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 157533346
Tetrakis(3,5-dimethylpyrazol-1-ide);tetrakis(platinum(2+));tetrakis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 157695996
Bis(3,5-dimethylpyrazol-1-ide);methane;bis(2-(5-methylpyrazol-2-id-3-yl)pyridine);tetrakis(platinum(2+));bis(pyrazol-1-ide);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 157939889
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);ethane;tris(iridium(3+));bis(2-(5-methylpyrazol-2-id-3-yl)pyridine);pentakis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 157975195
Bis(3,5-dimethylpyrazol-1-ide);bis(2-(4-methylpyrrol-1-id-2-yl)pyridine);tetrakis(platinum(2+));bis(pyrazol-1-ide);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
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2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;pentakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 159107970
Tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));hexakis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 159164736

Frequently Asked Questions

What is the IUPAC name of tetracopper;tetrakis(acetonitrile);tetrakis(1-pyrazol-2-id-3-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate?
The IUPAC name of tetracopper;tetrakis(acetonitrile);tetrakis(1-pyrazol-2-id-3-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate (CID 139129816) is tetracopper;tetrakis(acetonitrile);tetrakis(1-pyrazol-2-id-3-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate.
What is the SMILES notation for tetracopper;tetrakis(acetonitrile);tetrakis(1-pyrazol-2-id-3-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate?
The canonical SMILES for tetracopper;tetrakis(acetonitrile);tetrakis(1-pyrazol-2-id-3-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate is CC#N.CC#N.CC#N.CC#N.[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-].c1ccc(CN(Cc2ccccn2)Cc2ccn[n-]2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccn[n-]2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccn[n-]2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccn[n-]2)nc1.
What is the InChIKey of tetracopper;tetrakis(acetonitrile);tetrakis(1-pyrazol-2-id-3-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate?
The InChIKey is UPQHCQMDQMKEMU-UHFFFAOYSA-J. The full InChI is InChI=1S/4C16H16N5.4C2H3N.4ClHO4.4Cu/c4*1-3-8-17-14(5-1)11-21(13-16-7-10-19-20-16)12-15-6-2-4-9-18-15;4*1-2-3;4*2-1(3,4)5;;;;/h4*1-10H,11-13H2;4*1H3;4*(H,2,3,4,5);;;;/q4*-1;;;;;;;;;4*+2/p-4.
What are the key properties of tetracopper;tetrakis(acetonitrile);tetrakis(1-pyrazol-2-id-3-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate?
tetracopper;tetrakis(acetonitrile);tetrakis(1-pyrazol-2-id-3-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate has a molecular weight of 1929.55 g/mol, XLogP of -8.79, 24 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;tetrakis(acetonitrile);tetrakis(1-pyrazol-2-id-3-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate is sourced from PubChem (CID 139129816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).