zinc;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;4-hydroxy-7-(methanesulfonamido)-3-methylnaphthalene-2-sulfonic acid;methanesulfonic acid;4-[[4-(methyldiazenyl)phenyl]diazenyl]benzenesulfonic acid

C60H53N13O18S6Zn — CID 158880873

About zinc;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;4-hydroxy-7-(methanesulfonamido)-3-methylnaphthalene-2-sulfonic acid;methanesulfonic acid;4-[[4-(methyldiazenyl)phenyl]diazenyl]benzenesulfonic acid

zinc;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;4-hydroxy-7-(methanesulfonamido)-3-methylnaphthalene-2-sulfonic acid;methanesulfonic acid;4-[[4-(methyldiazenyl)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 158880873) has the molecular formula C60H53N13O18S6Zn and a molecular weight of 1501.95 g/mol. Its IUPAC name is zinc;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;4-hydroxy-7-(methanesulfonamido)-3-methylnaphthalene-2-sulfonic acid;methanesulfonic acid;4-[[4-(methyldiazenyl)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: zinc;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;4-hydroxy-7-(methanesulfonamido)-3-methylnaphthalene-2-sulfonic acid;methanesulfonic acid;4-[[4-(methyldiazenyl)phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 158880873
• Molecular Formula: C60H53N13O18S6Zn
• Molecular Weight: 1501.95 g/mol
• Exact Mass: 1499.12
• IUPAC Name: zinc;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;4-hydroxy-7-(methanesulfonamido)-3-methylnaphthalene-2-sulfonic acid;methanesulfonic acid;4-[[4-(methyldiazenyl)phenyl]diazenyl]benzenesulfonic acid
• SMILES: C/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.Cc1c(S(=O)(=O)O)cc2cc(NS(C)(=O)=O)ccc2c1O.[Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C32H16N8.C13H12N4O3S.C12H13NO6S2.3CH4O3S.Zn/c1-2-10-18-17(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;1-14-15-10-2-4-11(5-3-10)16-17-12-6-8-13(9-7-12)21(18,19)20;1-7-11(21(17,18)19)6-8-5-9(13-20(2,15)16)3-4-10(8)12(7)14;3*1-5(2,3)4;/h1-16H;2-9H,1H3,(H,18,19,20);3-6,13-14H,1-2H3,(H,17,18,19);3*1H3,(H,2,3,4);/q-2;;;;;;+2/b;15-14+,17-16+
• InChIKey: QIPBGKUVZSJBND-WYDGGGQLSA-N
• XLogP: 10.17
• TPSA: 493.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1501.95
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;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;4-hydroxy-7-(methanesulfonamido)-3-methylnaphthalene-2-sulfonic acid;methanesulfonic acid;4-[[4-(methyldiazenyl)phenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of zinc;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;4-hydroxy-7-(methanesulfonamido)-3-methylnaphthalene-2-sulfonic acid;methanesulfonic acid;4-[[4-(methyldiazenyl)phenyl]diazenyl]benzenesulfonic acid (CID 158880873) is zinc;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;4-hydroxy-7-(methanesulfonamido)-3-methylnaphthalene-2-sulfonic acid;methanesulfonic acid;4-[[4-(methyldiazenyl)phenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for zinc;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;4-hydroxy-7-(methanesulfonamido)-3-methylnaphthalene-2-sulfonic acid;methanesulfonic acid;4-[[4-(methyldiazenyl)phenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for zinc;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;4-hydroxy-7-(methanesulfonamido)-3-methylnaphthalene-2-sulfonic acid;methanesulfonic acid;4-[[4-(methyldiazenyl)phenyl]diazenyl]benzenesulfonic acid is C/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.Cc1c(S(=O)(=O)O)cc2cc(NS(C)(=O)=O)ccc2c1O.[Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of zinc;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;4-hydroxy-7-(methanesulfonamido)-3-methylnaphthalene-2-sulfonic acid;methanesulfonic acid;4-[[4-(methyldiazenyl)phenyl]diazenyl]benzenesulfonic acid?

The InChIKey is QIPBGKUVZSJBND-WYDGGGQLSA-N. The full InChI is InChI=1S/C32H16N8.C13H12N4O3S.C12H13NO6S2.3CH4O3S.Zn/c1-2-10-18-17(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;1-14-15-10-2-4-11(5-3-10)16-17-12-6-8-13(9-7-12)21(18,19)20;1-7-11(21(17,18)19)6-8-5-9(13-20(2,15)16)3-4-10(8)12(7)14;3*1-5(2,3)4;/h1-16H;2-9H,1H3,(H,18,19,20);3-6,13-14H,1-2H3,(H,17,18,19);3*1H3,(H,2,3,4);/q-2;;;;;;+2/b;15-14+,17-16+;;;;;.

What are the key properties of zinc;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;4-hydroxy-7-(methanesulfonamido)-3-methylnaphthalene-2-sulfonic acid;methanesulfonic acid;4-[[4-(methyldiazenyl)phenyl]diazenyl]benzenesulfonic acid?

zinc;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;4-hydroxy-7-(methanesulfonamido)-3-methylnaphthalene-2-sulfonic acid;methanesulfonic acid;4-[[4-(methyldiazenyl)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 1501.95 g/mol, XLogP of 10.17, 7 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;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;4-hydroxy-7-(methanesulfonamido)-3-methylnaphthalene-2-sulfonic acid;methanesulfonic acid;4-[[4-(methyldiazenyl)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 158880873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).