nickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,54,56-hexaza-53,55-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),3,5,7,9,11,13,16,18,20,22,24,26,29,31,33,35,37,39,42,44,46,48,50-tetracosaene

C80H94N8NiO8 — CID 138395380

IUPACnickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,54,56-hexaza-53,55-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),3,5,7,9,11,13,16,18,20,22,24,26,29,31,33,35,37,39,42,44,46,48,50-tetracosaene
SMILESCCCCOc1c2ccccc2c(OCCCC)c2c3[n-]c(c12)Nc1[nH]c(c2c(OCCCC)c4ccccc4c(OCCCC)c12)Nc1[n-]c(c2c(OCCCC)c4ccccc4c(OCCCC)c12)Nc1[nH]c(c2c(OCCCC)c4ccccc4c(OCCCC)c12)N3.[Ni+2]
InChIInChI=1S/C80H94N8O8.Ni/c1-9-17-41-89-65-49-33-25-26-34-50(49)66(90-42-18-10-2)58-57(65)73-81-74(58)86-76-61-62(70(94-46-22-14-6)54-38-30-29-37-53(54)69(61)93-45-21-13-5)78(83-76)88-80-64-63(71(95-47-23-15-7)55-39-31-32-40-56(55)72(64)96-48-24-16-8)79(84-80)87-77-60-59(75(82-77)85-73)67(91-43-19-11-3)51-35-27-28-36-52(51)68(60)92-44-20-12-4;/h25-40,81,84-88H,9-24,41-48H2,1-8H3;/q-2;+2
InChIKeyZOSRPXNEPGFHKS-UHFFFAOYSA-N
MW1354.37 g/mol
LogP22.20
Rot. Bonds32

About nickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,54,56-hexaza-53,55-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),3,5,7,9,11,13,16,18,20,22,24,26,29,31,33,35,37,39,42,44,46,48,50-tetracosaene

nickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,54,56-hexaza-53,55-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),3,5,7,9,11,13,16,18,20,22,24,26,29,31,33,35,37,39,42,44,46,48,50-tetracosaene (PubChem CID 138395380) has the molecular formula C80H94N8NiO8 and a molecular weight of 1354.37 g/mol. Its IUPAC name is nickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,54,56-hexaza-53,55-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),3,5,7,9,11,13,16,18,20,22,24,26,29,31,33,35,37,39,42,44,46,48,50-tetracosaene.

Molecular Properties

Compound Namenickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,54,56-hexaza-53,55-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),3,5,7,9,11,13,16,18,20,22,24,26,29,31,33,35,37,39,42,44,46,48,50-tetracosaene
PubChem CID138395380
Molecular FormulaC80H94N8NiO8
Molecular Weight1354.37 g/mol
Exact Mass1352.65
IUPAC Namenickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,54,56-hexaza-53,55-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),3,5,7,9,11,13,16,18,20,22,24,26,29,31,33,35,37,39,42,44,46,48,50-tetracosaene
SMILESCCCCOc1c2ccccc2c(OCCCC)c2c3[n-]c(c12)Nc1[nH]c(c2c(OCCCC)c4ccccc4c(OCCCC)c12)Nc1[n-]c(c2c(OCCCC)c4ccccc4c(OCCCC)c12)Nc1[nH]c(c2c(OCCCC)c4ccccc4c(OCCCC)c12)N3.[Ni+2]
InChIInChI=1S/C80H94N8O8.Ni/c1-9-17-41-89-65-49-33-25-26-34-50(49)66(90-42-18-10-2)58-57(65)73-81-74(58)86-76-61-62(70(94-46-22-14-6)54-38-30-29-37-53(54)69(61)93-45-21-13-5)78(83-76)88-80-64-63(71(95-47-23-15-7)55-39-31-32-40-56(55)72(64)96-48-24-16-8)79(84-80)87-77-60-59(75(82-77)85-73)67(91-43-19-11-3)51-35-27-28-36-52(51)68(60)92-44-20-12-4;/h25-40,81,84-88H,9-24,41-48H2,1-8H3;/q-2;+2
InChIKeyZOSRPXNEPGFHKS-UHFFFAOYSA-N
XLogP22.20
TPSA181.74 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001354.37
LogP ≤ 522.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze nickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,54,56-hexaza-53,55-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),3,5,7,9,11,13,16,18,20,22,24,26,29,31,33,35,37,39,42,44,46,48,50-tetracosaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of nickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,54,56-hexaza-53,55-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),3,5,7,9,11,13,16,18,20,22,24,26,29,31,33,35,37,39,42,44,46,48,50-tetracosaene?
The IUPAC name of nickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,54,56-hexaza-53,55-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),3,5,7,9,11,13,16,18,20,22,24,26,29,31,33,35,37,39,42,44,46,48,50-tetracosaene (CID 138395380) is nickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,54,56-hexaza-53,55-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),3,5,7,9,11,13,16,18,20,22,24,26,29,31,33,35,37,39,42,44,46,48,50-tetracosaene.
What is the SMILES notation for nickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,54,56-hexaza-53,55-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),3,5,7,9,11,13,16,18,20,22,24,26,29,31,33,35,37,39,42,44,46,48,50-tetracosaene?
The canonical SMILES for nickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,54,56-hexaza-53,55-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),3,5,7,9,11,13,16,18,20,22,24,26,29,31,33,35,37,39,42,44,46,48,50-tetracosaene is CCCCOc1c2ccccc2c(OCCCC)c2c3[n-]c(c12)Nc1[nH]c(c2c(OCCCC)c4ccccc4c(OCCCC)c12)Nc1[n-]c(c2c(OCCCC)c4ccccc4c(OCCCC)c12)Nc1[nH]c(c2c(OCCCC)c4ccccc4c(OCCCC)c12)N3.[Ni+2].
What is the InChIKey of nickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,54,56-hexaza-53,55-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),3,5,7,9,11,13,16,18,20,22,24,26,29,31,33,35,37,39,42,44,46,48,50-tetracosaene?
The InChIKey is ZOSRPXNEPGFHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H94N8O8.Ni/c1-9-17-41-89-65-49-33-25-26-34-50(49)66(90-42-18-10-2)58-57(65)73-81-74(58)86-76-61-62(70(94-46-22-14-6)54-38-30-29-37-53(54)69(61)93-45-21-13-5)78(83-76)88-80-64-63(71(95-47-23-15-7)55-39-31-32-40-56(55)72(64)96-48-24-16-8)79(84-80)87-77-60-59(75(82-77)85-73)67(91-43-19-11-3)51-35-27-28-36-52(51)68(60)92-44-20-12-4;/h25-40,81,84-88H,9-24,41-48H2,1-8H3;/q-2;+2.
What are the key properties of nickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,54,56-hexaza-53,55-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),3,5,7,9,11,13,16,18,20,22,24,26,29,31,33,35,37,39,42,44,46,48,50-tetracosaene?
nickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,54,56-hexaza-53,55-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),3,5,7,9,11,13,16,18,20,22,24,26,29,31,33,35,37,39,42,44,46,48,50-tetracosaene has a molecular weight of 1354.37 g/mol, XLogP of 22.20, 32 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,54,56-hexaza-53,55-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),3,5,7,9,11,13,16,18,20,22,24,26,29,31,33,35,37,39,42,44,46,48,50-tetracosaene is sourced from PubChem (CID 138395380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).