nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C96H184N8Ni+2 — CID 173272093

IUPACnickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCCCCCCCCC1CCC(CCCCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(CCCCCCCC)CCC(CCCCCCCC)C63)C3C(CCCCCCCC)CCC(CCCCCCCC)C53)C3C(CCCCCCCC)CCC(CCCCCCCC)C43)C12.[Ni+2]
InChIInChI=1S/C96H184N8.Ni/c1-9-17-25-33-41-49-57-73-65-66-74(58-50-42-34-26-18-10-2)82-81(73)89-97-90(82)102-92-85-77(61-53-45-37-29-21-13-5)69-70-78(62-54-46-38-30-22-14-6)86(85)94(99-92)104-96-88-80(64-56-48-40-32-24-16-8)72-71-79(63-55-47-39-31-23-15-7)87(88)95(100-96)103-93-84-76(60-52-44-36-28-20-12-4)68-67-75(83(84)91(98-93)101-89)59-51-43-35-27-19-11-3;/h73-104H,9-72H2,1-8H3;/q;+2
InChIKeyUWQSLIKJTASFSJ-UHFFFAOYSA-N
MW1509.28 g/mol
LogP26.42
Rot. Bonds56

About nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 173272093) has the molecular formula C96H184N8Ni+2 and a molecular weight of 1509.28 g/mol. Its IUPAC name is nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Namenickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID173272093
Molecular FormulaC96H184N8Ni+2
Molecular Weight1509.28 g/mol
Exact Mass1507.40
IUPAC Namenickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCCCCCCCCC1CCC(CCCCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(CCCCCCCC)CCC(CCCCCCCC)C63)C3C(CCCCCCCC)CCC(CCCCCCCC)C53)C3C(CCCCCCCC)CCC(CCCCCCCC)C43)C12.[Ni+2]
InChIInChI=1S/C96H184N8.Ni/c1-9-17-25-33-41-49-57-73-65-66-74(58-50-42-34-26-18-10-2)82-81(73)89-97-90(82)102-92-85-77(61-53-45-37-29-21-13-5)69-70-78(62-54-46-38-30-22-14-6)86(85)94(99-92)104-96-88-80(64-56-48-40-32-24-16-8)72-71-79(63-55-47-39-31-23-15-7)87(88)95(100-96)103-93-84-76(60-52-44-36-28-20-12-4)68-67-75(83(84)91(98-93)101-89)59-51-43-35-27-19-11-3;/h73-104H,9-72H2,1-8H3;/q;+2
InChIKeyUWQSLIKJTASFSJ-UHFFFAOYSA-N
XLogP26.42
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds56
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001509.28
LogP ≤ 526.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Related Compounds

5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 91407305
11-(14,17,23,26,32,35-hexahexyl-8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)undecane-1-thiol
CID 173135610
5-hexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173214391
5,8,14,17,23,26-hexabutoxy-32,35-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173259864
5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 91154781
5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173263444
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
1-octyl-2-pentylcyclopentane
CID 170668279
1-hexyl-2-undecylcyclopropane
CID 58049498
1,2-dioctylcyclopropane
CID 21337627
(2S,5R)-2-hexyl-5-nonylpyrrolidine
CID 163001890

Frequently Asked Questions

What is the IUPAC name of nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 173272093) is nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is CCCCCCCCC1CCC(CCCCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(CCCCCCCC)CCC(CCCCCCCC)C63)C3C(CCCCCCCC)CCC(CCCCCCCC)C53)C3C(CCCCCCCC)CCC(CCCCCCCC)C43)C12.[Ni+2].
What is the InChIKey of nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is UWQSLIKJTASFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H184N8.Ni/c1-9-17-25-33-41-49-57-73-65-66-74(58-50-42-34-26-18-10-2)82-81(73)89-97-90(82)102-92-85-77(61-53-45-37-29-21-13-5)69-70-78(62-54-46-38-30-22-14-6)86(85)94(99-92)104-96-88-80(64-56-48-40-32-24-16-8)72-71-79(63-55-47-39-31-23-15-7)87(88)95(100-96)103-93-84-76(60-52-44-36-28-20-12-4)68-67-75(83(84)91(98-93)101-89)59-51-43-35-27-19-11-3;/h73-104H,9-72H2,1-8H3;/q;+2.
What are the key properties of nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 1509.28 g/mol, XLogP of 26.42, 56 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 173272093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).