zinc 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,16,24,34-tetracarboxylic acid

C36H18N8O8Zn+2 — CID 10033046

About zinc 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,16,24,34-tetracarboxylic acid

zinc 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,16,24,34-tetracarboxylic acid (PubChem CID 10033046) has the molecular formula C36H18N8O8Zn+2 and a molecular weight of 755.98 g/mol. Its IUPAC name is zinc 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,16,24,34-tetracarboxylic acid.

Molecular Properties

• Compound Name: zinc 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,16,24,34-tetracarboxylic acid
• PubChem CID: 10033046
• Molecular Formula: C36H18N8O8Zn+2
• Molecular Weight: 755.98 g/mol
• Exact Mass: 754.05
• IUPAC Name: zinc 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,16,24,34-tetracarboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1ccc(C(=O)O)cc51)c1cc(C(=O)O)ccc41)-c1ccc(C(=O)O)cc1-3.[Zn+2]
• InChI: InChI=1S/C36H18N8O8.Zn/c45-33(46)13-1-5-17-21(9-13)29-39-25(17)37-26-18-6-2-14(34(47)48)10-22(18)31(40-26)44-32-24-12-16(36(51)52)4-8-20(24)28(42-32)38-27-19-7-3-15(35(49)50)11-23(19)30(41-27)43-29;/h1-12H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,37,38,39,40,41,42,43,44);/q;+2
• InChIKey: YZUPHGGTLGNQRM-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 258.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.98
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	6
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 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,16,24,34-tetracarboxylic acid?

The IUPAC name of zinc 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,16,24,34-tetracarboxylic acid (CID 10033046) is zinc 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,16,24,34-tetracarboxylic acid.

What is the SMILES notation for zinc 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,16,24,34-tetracarboxylic acid?

The canonical SMILES for zinc 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,16,24,34-tetracarboxylic acid is O=C(O)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1ccc(C(=O)O)cc51)c1cc(C(=O)O)ccc41)-c1ccc(C(=O)O)cc1-3.[Zn+2].

What is the InChIKey of zinc 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,16,24,34-tetracarboxylic acid?

The InChIKey is YZUPHGGTLGNQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18N8O8.Zn/c45-33(46)13-1-5-17-21(9-13)29-39-25(17)37-26-18-6-2-14(34(47)48)10-22(18)31(40-26)44-32-24-12-16(36(51)52)4-8-20(24)28(42-32)38-27-19-7-3-15(35(49)50)11-23(19)30(41-27)43-29;/h1-12H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,37,38,39,40,41,42,43,44);/q;+2.

What are the key properties of zinc 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,16,24,34-tetracarboxylic acid?

zinc 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,16,24,34-tetracarboxylic acid has a molecular weight of 755.98 g/mol, XLogP of 5.66, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,16,24,34-tetracarboxylic acid is sourced from PubChem (CID 10033046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).