nickel(2+);6-N,15-N,25-N,34-N-tetraoctadecyl-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-tetracarboxamide

C108H164N12NiO4 — CID 138962526

About nickel(2+);6-N,15-N,25-N,34-N-tetraoctadecyl-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-tetracarboxamide

nickel(2+);6-N,15-N,25-N,34-N-tetraoctadecyl-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-tetracarboxamide (PubChem CID 138962526) has the molecular formula C108H164N12NiO4 and a molecular weight of 1753.27 g/mol. Its IUPAC name is nickel(2+);6-N,15-N,25-N,34-N-tetraoctadecyl-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-tetracarboxamide.

Molecular Properties

• Compound Name: nickel(2+);6-N,15-N,25-N,34-N-tetraoctadecyl-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-tetracarboxamide
• PubChem CID: 138962526
• Molecular Formula: C108H164N12NiO4
• Molecular Weight: 1753.27 g/mol
• Exact Mass: 1751.24
• IUPAC Name: nickel(2+);6-N,15-N,25-N,34-N-tetraoctadecyl-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-tetracarboxamide
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCC)cc41)-c1cc(C(=O)NCCCCCCCCCCCCCCCCCC)ccc1-3)c1cc(C(=O)NCCCCCCCCCCCCCCCCCC)ccc21.[Ni+2]
• InChI: InChI=1S/C108H166N12O4.Ni/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-77-109-105(121)85-69-73-89-93(81-85)101-114-97(89)113-98-90-74-70-86(106(122)110-78-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)82-94(90)102(115-98)117-100-92-76-72-88(108(124)112-80-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)84-96(92)104(119-100)120-103-95-83-87(71-75-91(95)99(116-101)118-103)107(123)111-79-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3;/h69-76,81-84H,5-68,77-80H2,1-4H3,(H6,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124);/q;+2/p-2
• InChIKey: LOBZXQQFGGHWKJ-UHFFFAOYSA-L
• XLogP: 30.09
• TPSA: 221.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 72
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1753.27
LogP ≤ 5	30.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of nickel(2+);6-N,15-N,25-N,34-N-tetraoctadecyl-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-tetracarboxamide?

The IUPAC name of nickel(2+);6-N,15-N,25-N,34-N-tetraoctadecyl-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-tetracarboxamide (CID 138962526) is nickel(2+);6-N,15-N,25-N,34-N-tetraoctadecyl-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-tetracarboxamide.

What is the SMILES notation for nickel(2+);6-N,15-N,25-N,34-N-tetraoctadecyl-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-tetracarboxamide?

The canonical SMILES for nickel(2+);6-N,15-N,25-N,34-N-tetraoctadecyl-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-tetracarboxamide is CCCCCCCCCCCCCCCCCCNC(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(C(=O)NCCCCCCCCCCCCCCCCCC)cc41)-c1cc(C(=O)NCCCCCCCCCCCCCCCCCC)ccc1-3)c1cc(C(=O)NCCCCCCCCCCCCCCCCCC)ccc21.[Ni+2].

What is the InChIKey of nickel(2+);6-N,15-N,25-N,34-N-tetraoctadecyl-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-tetracarboxamide?

The InChIKey is LOBZXQQFGGHWKJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C108H166N12O4.Ni/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-77-109-105(121)85-69-73-89-93(81-85)101-114-97(89)113-98-90-74-70-86(106(122)110-78-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)82-94(90)102(115-98)117-100-92-76-72-88(108(124)112-80-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)84-96(92)104(119-100)120-103-95-83-87(71-75-91(95)99(116-101)118-103)107(123)111-79-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3;/h69-76,81-84H,5-68,77-80H2,1-4H3,(H6,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124);/q;+2/p-2.

What are the key properties of nickel(2+);6-N,15-N,25-N,34-N-tetraoctadecyl-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-tetracarboxamide?

nickel(2+);6-N,15-N,25-N,34-N-tetraoctadecyl-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-tetracarboxamide has a molecular weight of 1753.27 g/mol, XLogP of 30.09, 72 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for nickel(2+);6-N,15-N,25-N,34-N-tetraoctadecyl-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-tetracarboxamide is sourced from PubChem (CID 138962526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).