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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxylic acid

C36H16N8O8Zn — CID 138962525

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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxylic 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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxylic acid (PubChem CID 138962525) has the molecular formula C36H16N8O8Zn and a molecular weight of 753.96 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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxylic 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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxylic acid
• PubChem CID: 138962525
• Molecular Formula: C36H16N8O8Zn
• Molecular Weight: 753.96 g/mol
• Exact Mass: 752.04
• 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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(C(=O)O)cc41)-c1cc(C(=O)O)ccc1-3)c1cc(C(=O)O)ccc21.[Zn+2]
• InChI: InChI=1S/C36H18N8O8.Zn/c45-33(46)13-1-5-17-21(9-13)29-38-25(17)37-26-18-6-2-14(34(47)48)10-22(18)30(39-26)41-28-20-8-4-16(36(51)52)12-24(20)32(43-28)44-31-23-11-15(35(49)50)3-7-19(23)27(40-29)42-31;/h1-12H,(H6,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);/q;+2/p-2
• InChIKey: KRCAKBMONYLXCG-UHFFFAOYSA-L
• XLogP: 4.92
• TPSA: 254.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.96
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxylic 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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxylic acid (CID 138962525) 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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxylic 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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxylic 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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxylic acid is O=C(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(C(=O)O)cc41)-c1cc(C(=O)O)ccc1-3)c1cc(C(=O)O)ccc21.[Zn+2].

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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxylic acid?

The InChIKey is KRCAKBMONYLXCG-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H18N8O8.Zn/c45-33(46)13-1-5-17-21(9-13)29-38-25(17)37-26-18-6-2-14(34(47)48)10-22(18)30(39-26)41-28-20-8-4-16(36(51)52)12-24(20)32(43-28)44-31-23-11-15(35(49)50)3-7-19(23)27(40-29)42-31;/h1-12H,(H6,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);/q;+2/p-2.

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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxylic 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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxylic acid has a molecular weight of 753.96 g/mol, XLogP of 4.92, 4 rotatable bonds, 4 hydrogen bond donors, and 10 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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetracarboxylic acid is sourced from PubChem (CID 138962525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).