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;nickel(2+)

C36H16N8NiO8 — CID 138962524

About 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;nickel(2+)

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;nickel(2+) (PubChem CID 138962524) has the molecular formula C36H16N8NiO8 and a molecular weight of 747.27 g/mol. Its IUPAC name is 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;nickel(2+).

Molecular Properties

• Compound Name: 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;nickel(2+)
• PubChem CID: 138962524
• Molecular Formula: C36H16N8NiO8
• Molecular Weight: 747.27 g/mol
• Exact Mass: 746.04
• IUPAC Name: 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;nickel(2+)
• 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.[Ni+2]
• InChI: InChI=1S/C36H18N8O8.Ni/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: BSWZRQMBWNPGPU-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	747.27
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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;nickel(2+)?

The IUPAC name of 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;nickel(2+) (CID 138962524) is 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;nickel(2+).

What is the SMILES notation for 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;nickel(2+)?

The canonical SMILES for 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;nickel(2+) 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.[Ni+2].

What is the InChIKey of 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;nickel(2+)?

The InChIKey is BSWZRQMBWNPGPU-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H18N8O8.Ni/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 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;nickel(2+)?

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;nickel(2+) has a molecular weight of 747.27 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 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;nickel(2+) is sourced from PubChem (CID 138962524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).