nickel(2+);5,14,23,32-tetranitro-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

C32H12N12NiO8 — CID 172641030

About nickel(2+);5,14,23,32-tetranitro-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

nickel(2+);5,14,23,32-tetranitro-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 (PubChem CID 172641030) has the molecular formula C32H12N12NiO8 and a molecular weight of 751.22 g/mol. Its IUPAC name is nickel(2+);5,14,23,32-tetranitro-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.

Molecular Properties

• Compound Name: nickel(2+);5,14,23,32-tetranitro-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
• PubChem CID: 172641030
• Molecular Formula: C32H12N12NiO8
• Molecular Weight: 751.22 g/mol
• Exact Mass: 750.03
• IUPAC Name: nickel(2+);5,14,23,32-tetranitro-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
• SMILES: O=[N+]([O-])c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc([N+](=O)[O-])c41)-c1cccc([N+](=O)[O-])c1-3)c1cccc([N+](=O)[O-])c21.[Ni+2]
• InChI: InChI=1S/C32H12N12O8.Ni/c45-41(46)17-9-1-5-13-21(17)29-33-25(13)37-30-22-14(6-2-10-18(22)42(47)48)27(34-30)39-32-24-16(8-4-12-20(24)44(51)52)28(36-32)40-31-23-15(26(35-31)38-29)7-3-11-19(23)43(49)50;/h1-12H;/q-2;+2
• InChIKey: XPYSYIBNDNSJMT-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 278.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.22
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nickel(2+);5,14,23,32-tetranitro-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?

The IUPAC name of nickel(2+);5,14,23,32-tetranitro-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 (CID 172641030) is nickel(2+);5,14,23,32-tetranitro-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.

What is the SMILES notation for nickel(2+);5,14,23,32-tetranitro-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?

The canonical SMILES for nickel(2+);5,14,23,32-tetranitro-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 is O=[N+]([O-])c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc([N+](=O)[O-])c41)-c1cccc([N+](=O)[O-])c1-3)c1cccc([N+](=O)[O-])c21.[Ni+2].

What is the InChIKey of nickel(2+);5,14,23,32-tetranitro-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?

The InChIKey is XPYSYIBNDNSJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12N12O8.Ni/c45-41(46)17-9-1-5-13-21(17)29-33-25(13)37-30-22-14(6-2-10-18(22)42(47)48)27(34-30)39-32-24-16(8-4-12-20(24)44(51)52)28(36-32)40-31-23-15(26(35-31)38-29)7-3-11-19(23)43(49)50;/h1-12H;/q-2;+2.

What are the key properties of nickel(2+);5,14,23,32-tetranitro-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?

nickel(2+);5,14,23,32-tetranitro-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 has a molecular weight of 751.22 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for nickel(2+);5,14,23,32-tetranitro-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 is sourced from PubChem (CID 172641030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).