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-tetracarbonyl chloride;nickel(2+)

C36H12Cl4N8NiO4 — CID 134869641

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-tetracarbonyl chloride;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-tetracarbonyl chloride;nickel(2+) (PubChem CID 134869641) has the molecular formula C36H12Cl4N8NiO4 and a molecular weight of 821.05 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-tetracarbonyl chloride;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-tetracarbonyl chloride;nickel(2+)
• PubChem CID: 134869641
• Molecular Formula: C36H12Cl4N8NiO4
• Molecular Weight: 821.05 g/mol
• Exact Mass: 817.91
• 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-tetracarbonyl chloride;nickel(2+)
• SMILES: O=C(Cl)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(C(=O)Cl)cc41)-c1cc(C(=O)Cl)ccc1-3)c1cc(C(=O)Cl)ccc21.[Ni+2]
• InChI: InChI=1S/C36H13Cl4N8O4.Ni/c37-25(49)13-1-5-17-21(9-13)33-42-29(17)41-30-18-6-2-14(26(38)50)10-22(18)34(43-30)45-32-20-8-4-16(28(40)52)12-24(20)36(47-32)48-35-23-11-15(27(39)51)3-7-19(23)31(44-33)46-35;/h1-12H,(H-,41,42,43,44,45,46,47,48,49,50,51,52);/q-1;+2/p-1
• InChIKey: PUWKNJYBDJTFPX-UHFFFAOYSA-M
• XLogP: 7.64
• TPSA: 173.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.05
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

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-tetracarbonyl chloride;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-tetracarbonyl chloride;nickel(2+) (CID 134869641) 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-tetracarbonyl chloride;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-tetracarbonyl chloride;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-tetracarbonyl chloride;nickel(2+) is O=C(Cl)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(C(=O)Cl)cc41)-c1cc(C(=O)Cl)ccc1-3)c1cc(C(=O)Cl)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-tetracarbonyl chloride;nickel(2+)?

The InChIKey is PUWKNJYBDJTFPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H13Cl4N8O4.Ni/c37-25(49)13-1-5-17-21(9-13)33-42-29(17)41-30-18-6-2-14(26(38)50)10-22(18)34(43-30)45-32-20-8-4-16(28(40)52)12-24(20)36(47-32)48-35-23-11-15(27(39)51)3-7-19(23)31(44-33)46-35;/h1-12H,(H-,41,42,43,44,45,46,47,48,49,50,51,52);/q-1;+2/p-1.

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-tetracarbonyl chloride;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-tetracarbonyl chloride;nickel(2+) has a molecular weight of 821.05 g/mol, XLogP of 7.64, 4 rotatable bonds, 0 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-tetracarbonyl chloride;nickel(2+) is sourced from PubChem (CID 134869641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).