nickel(2+);6,7,15,16,24,25,33,34-octakis(octoxymethyl)-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

C104H160N8NiO8 — CID 134915811

IUPACnickel(2+);6,7,15,16,24,25,33,34-octakis(octoxymethyl)-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
SMILESCCCCCCCCOCc1cc2c(cc1COCCCCCCCC)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(COCCCCCCCC)c(COCCCCCCCC)cc41)-c1cc(COCCCCCCCC)c(COCCCCCCCC)cc1-3)c1cc(COCCCCCCCC)c(COCCCCCCCC)cc21.[Ni+2]
InChIInChI=1S/C104H160N8O8.Ni/c1-9-17-25-33-41-49-57-113-73-81-65-89-90(66-82(81)74-114-58-50-42-34-26-18-10-2)98-105-97(89)109-99-91-67-83(75-115-59-51-43-35-27-19-11-3)84(76-116-60-52-44-36-28-20-12-4)68-92(91)101(106-99)111-103-95-71-87(79-119-63-55-47-39-31-23-15-7)88(80-120-64-56-48-40-32-24-16-8)72-96(95)104(108-103)112-102-94-70-86(78-118-62-54-46-38-30-22-14-6)85(69-93(94)100(107-102)110-98)77-117-61-53-45-37-29-21-13-5;/h65-72H,9-64,73-80H2,1-8H3;/q-2;+2
InChIKeyHAMVGUHEBLDXIL-UHFFFAOYSA-N
MW1709.16 g/mol
LogP29.14
Rot. Bonds72

About nickel(2+);6,7,15,16,24,25,33,34-octakis(octoxymethyl)-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+);6,7,15,16,24,25,33,34-octakis(octoxymethyl)-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 134915811) has the molecular formula C104H160N8NiO8 and a molecular weight of 1709.16 g/mol. Its IUPAC name is nickel(2+);6,7,15,16,24,25,33,34-octakis(octoxymethyl)-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 Namenickel(2+);6,7,15,16,24,25,33,34-octakis(octoxymethyl)-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 CID134915811
Molecular FormulaC104H160N8NiO8
Molecular Weight1709.16 g/mol
Exact Mass1707.17
IUPAC Namenickel(2+);6,7,15,16,24,25,33,34-octakis(octoxymethyl)-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
SMILESCCCCCCCCOCc1cc2c(cc1COCCCCCCCC)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(COCCCCCCCC)c(COCCCCCCCC)cc41)-c1cc(COCCCCCCCC)c(COCCCCCCCC)cc1-3)c1cc(COCCCCCCCC)c(COCCCCCCCC)cc21.[Ni+2]
InChIInChI=1S/C104H160N8O8.Ni/c1-9-17-25-33-41-49-57-113-73-81-65-89-90(66-82(81)74-114-58-50-42-34-26-18-10-2)98-105-97(89)109-99-91-67-83(75-115-59-51-43-35-27-19-11-3)84(76-116-60-52-44-36-28-20-12-4)68-92(91)101(106-99)111-103-95-71-87(79-119-63-55-47-39-31-23-15-7)88(80-120-64-56-48-40-32-24-16-8)72-96(95)104(108-103)112-102-94-70-86(78-118-62-54-46-38-30-22-14-6)85(69-93(94)100(107-102)110-98)77-117-61-53-45-37-29-21-13-5;/h65-72H,9-64,73-80H2,1-8H3;/q-2;+2
InChIKeyHAMVGUHEBLDXIL-UHFFFAOYSA-N
XLogP29.14
TPSA179.38 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds72
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001709.16
LogP ≤ 529.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze nickel(2+);6,7,15,16,24,25,33,34-octakis(octoxymethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);6,7,15,16,24,25,33,34-octakis(octoxymethyl)-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+);6,7,15,16,24,25,33,34-octakis(octoxymethyl)-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 134915811) is nickel(2+);6,7,15,16,24,25,33,34-octakis(octoxymethyl)-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+);6,7,15,16,24,25,33,34-octakis(octoxymethyl)-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+);6,7,15,16,24,25,33,34-octakis(octoxymethyl)-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 CCCCCCCCOCc1cc2c(cc1COCCCCCCCC)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(COCCCCCCCC)c(COCCCCCCCC)cc41)-c1cc(COCCCCCCCC)c(COCCCCCCCC)cc1-3)c1cc(COCCCCCCCC)c(COCCCCCCCC)cc21.[Ni+2].
What is the InChIKey of nickel(2+);6,7,15,16,24,25,33,34-octakis(octoxymethyl)-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 HAMVGUHEBLDXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H160N8O8.Ni/c1-9-17-25-33-41-49-57-113-73-81-65-89-90(66-82(81)74-114-58-50-42-34-26-18-10-2)98-105-97(89)109-99-91-67-83(75-115-59-51-43-35-27-19-11-3)84(76-116-60-52-44-36-28-20-12-4)68-92(91)101(106-99)111-103-95-71-87(79-119-63-55-47-39-31-23-15-7)88(80-120-64-56-48-40-32-24-16-8)72-96(95)104(108-103)112-102-94-70-86(78-118-62-54-46-38-30-22-14-6)85(69-93(94)100(107-102)110-98)77-117-61-53-45-37-29-21-13-5;/h65-72H,9-64,73-80H2,1-8H3;/q-2;+2.
What are the key properties of nickel(2+);6,7,15,16,24,25,33,34-octakis(octoxymethyl)-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+);6,7,15,16,24,25,33,34-octakis(octoxymethyl)-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 1709.16 g/mol, XLogP of 29.14, 72 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);6,7,15,16,24,25,33,34-octakis(octoxymethyl)-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 134915811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).