tricopper;zinc;acetic acid;tetrakis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);methane;methanesulfonic acid

C141H112Cu3N32O11S3Zn — CID 159280116

About tricopper;zinc;acetic acid;tetrakis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);methane;methanesulfonic acid

tricopper;zinc;acetic acid;tetrakis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);methane;methanesulfonic acid (PubChem CID 159280116) has the molecular formula C141H112Cu3N32O11S3Zn and a molecular weight of 2782.89 g/mol. Its IUPAC name is tricopper;zinc;acetic acid;tetrakis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);methane;methanesulfonic acid.

Molecular Properties

• Compound Name: tricopper;zinc;acetic acid;tetrakis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);methane;methanesulfonic acid
• PubChem CID: 159280116
• Molecular Formula: C141H112Cu3N32O11S3Zn
• Molecular Weight: 2782.89 g/mol
• Exact Mass: 2777.55
• IUPAC Name: tricopper;zinc;acetic acid;tetrakis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);methane;methanesulfonic acid
• SMILES: C.C.C.C.C.C.C.C.CC(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.[Cu+2].[Cu+2].[Cu+2].[Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/4C32H16N8.C2H4O2.3CH4O3S.8CH4.3Cu.Zn/c4*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-2(3)4;3*1-5(2,3)4;;;;;;;;;;;;/h4*1-16H;1H3,(H,3,4);3*1H3,(H,2,3,4);8*1H4;;;;/q4*-2;;;;;;;;;;;;;4*+2
• InChIKey: KYUOVTDTOCQHBX-UHFFFAOYSA-N
• XLogP: 28.19
• TPSA: 622.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2782.89
LogP ≤ 5	28.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tricopper;zinc;acetic acid;tetrakis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);methane;methanesulfonic acid?

The IUPAC name of tricopper;zinc;acetic acid;tetrakis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);methane;methanesulfonic acid (CID 159280116) is tricopper;zinc;acetic acid;tetrakis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);methane;methanesulfonic acid.

What is the SMILES notation for tricopper;zinc;acetic acid;tetrakis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);methane;methanesulfonic acid?

The canonical SMILES for tricopper;zinc;acetic acid;tetrakis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);methane;methanesulfonic acid is C.C.C.C.C.C.C.C.CC(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.[Cu+2].[Cu+2].[Cu+2].[Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of tricopper;zinc;acetic acid;tetrakis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);methane;methanesulfonic acid?

The InChIKey is KYUOVTDTOCQHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C32H16N8.C2H4O2.3CH4O3S.8CH4.3Cu.Zn/c4*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-2(3)4;3*1-5(2,3)4;;;;;;;;;;;;/h4*1-16H;1H3,(H,3,4);3*1H3,(H,2,3,4);8*1H4;;;;/q4*-2;;;;;;;;;;;;;4*+2.

What are the key properties of tricopper;zinc;acetic acid;tetrakis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);methane;methanesulfonic acid?

tricopper;zinc;acetic acid;tetrakis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);methane;methanesulfonic acid has a molecular weight of 2782.89 g/mol, XLogP of 28.19, 0 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tricopper;zinc;acetic acid;tetrakis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);methane;methanesulfonic acid is sourced from PubChem (CID 159280116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).