zinc;2-benzofuran-1,3-dione;6-methyl-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-sulfophthalic acid

C49H28N8O10SZn — CID 158138178

About zinc;2-benzofuran-1,3-dione;6-methyl-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-sulfophthalic acid

zinc;2-benzofuran-1,3-dione;6-methyl-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-sulfophthalic acid (PubChem CID 158138178) has the molecular formula C49H28N8O10SZn and a molecular weight of 986.27 g/mol. Its IUPAC name is zinc;2-benzofuran-1,3-dione;6-methyl-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-sulfophthalic acid.

Molecular Properties

• Compound Name: zinc;2-benzofuran-1,3-dione;6-methyl-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-sulfophthalic acid
• PubChem CID: 158138178
• Molecular Formula: C49H28N8O10SZn
• Molecular Weight: 986.27 g/mol
• Exact Mass: 984.09
• IUPAC Name: zinc;2-benzofuran-1,3-dione;6-methyl-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-sulfophthalic acid
• SMILES: Cc1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O.O=C1OC(=O)c2ccccc21.[Zn+2]
• InChI: InChI=1S/C33H18N8.C8H6O7S.C8H4O3.Zn/c1-17-14-15-24-25(16-17)33-40-31-23-13-7-6-12-22(23)29(38-31)36-27-19-9-3-2-8-18(19)26(34-27)35-28-20-10-4-5-11-21(20)30(37-28)39-32(24)41-33;9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12;9-7-5-3-1-2-4-6(5)8(10)11-7;/h2-16H,1H3;1-3H,(H,9,10)(H,11,12)(H,13,14,15);1-4H;/q-2;;;+2
• InChIKey: FTPLXHMSAGMKDO-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 277.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.27
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-benzofuran-1,3-dione;6-methyl-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-sulfophthalic acid?

The IUPAC name of zinc;2-benzofuran-1,3-dione;6-methyl-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-sulfophthalic acid (CID 158138178) is zinc;2-benzofuran-1,3-dione;6-methyl-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-sulfophthalic acid.

What is the SMILES notation for zinc;2-benzofuran-1,3-dione;6-methyl-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-sulfophthalic acid?

The canonical SMILES for zinc;2-benzofuran-1,3-dione;6-methyl-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-sulfophthalic acid is Cc1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O.O=C1OC(=O)c2ccccc21.[Zn+2].

What is the InChIKey of zinc;2-benzofuran-1,3-dione;6-methyl-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-sulfophthalic acid?

The InChIKey is FTPLXHMSAGMKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N8.C8H6O7S.C8H4O3.Zn/c1-17-14-15-24-25(16-17)33-40-31-23-13-7-6-12-22(23)29(38-31)36-27-19-9-3-2-8-18(19)26(34-27)35-28-20-10-4-5-11-21(20)30(37-28)39-32(24)41-33;9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12;9-7-5-3-1-2-4-6(5)8(10)11-7;/h2-16H,1H3;1-3H,(H,9,10)(H,11,12)(H,13,14,15);1-4H;/q-2;;;+2.

What are the key properties of zinc;2-benzofuran-1,3-dione;6-methyl-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-sulfophthalic acid?

zinc;2-benzofuran-1,3-dione;6-methyl-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-sulfophthalic acid has a molecular weight of 986.27 g/mol, XLogP of 7.76, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;2-benzofuran-1,3-dione;6-methyl-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-sulfophthalic acid is sourced from PubChem (CID 158138178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).