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-5,14,23,32-tetrol

C32H16N8O4Zn — CID 138962557

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-5,14,23,32-tetrol

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-5,14,23,32-tetrol (PubChem CID 138962557) has the molecular formula C32H16N8O4Zn and a molecular weight of 641.92 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-5,14,23,32-tetrol.

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-5,14,23,32-tetrol
• PubChem CID: 138962557
• Molecular Formula: C32H16N8O4Zn
• Molecular Weight: 641.92 g/mol
• Exact Mass: 640.06
• 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-5,14,23,32-tetrol
• SMILES: Oc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc(O)c41)-c1cccc(O)c1-3)c1cccc(O)c21.[Zn+2]
• InChI: InChI=1S/C32H16N8O4.Zn/c41-17-9-1-5-13-21(17)29-33-25(13)37-30-22-14(6-2-10-18(22)42)27(34-30)39-32-24-16(8-4-12-20(24)44)28(36-32)40-31-23-15(26(35-31)38-29)7-3-11-19(23)43;/h1-12H,(H4-2,33,34,35,36,37,38,39,40,41,42,43,44);/q-2;+2
• InChIKey: FEPXUUDPGBEWRS-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 186.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.92
LogP ≤ 5	4.95
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-5,14,23,32-tetrol?

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-5,14,23,32-tetrol (CID 138962557) 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-5,14,23,32-tetrol.

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-5,14,23,32-tetrol?

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-5,14,23,32-tetrol is Oc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc(O)c41)-c1cccc(O)c1-3)c1cccc(O)c21.[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-5,14,23,32-tetrol?

The InChIKey is FEPXUUDPGBEWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N8O4.Zn/c41-17-9-1-5-13-21(17)29-33-25(13)37-30-22-14(6-2-10-18(22)42)27(34-30)39-32-24-16(8-4-12-20(24)44)28(36-32)40-31-23-15(26(35-31)38-29)7-3-11-19(23)43;/h1-12H,(H4-2,33,34,35,36,37,38,39,40,41,42,43,44);/q-2;+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-5,14,23,32-tetrol?

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-5,14,23,32-tetrol has a molecular weight of 641.92 g/mol, XLogP of 4.95, 0 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-5,14,23,32-tetrol is sourced from PubChem (CID 138962557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).