1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)

C75H130N2Ni — CID 87960133

IUPAC1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)
SMILESCCCCCCCCCCCC=CCCc1ccccc1C(=CC(=C=[N+]=[N-])CCCCCCCCCCCCCCCCCCCCCCCC)c1ccc(CCCC)cc1.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Ni+2]
InChIInChI=1S/C59H96N2.2C8H17.Ni/c1-4-7-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-44-55(53-61-60)52-59(57-50-48-54(49-51-57)43-9-6-3)58-47-42-41-46-56(58)45-40-38-36-34-32-29-19-17-15-13-11-8-5-2;2*1-3-5-7-8-6-4-2;/h36,38,41-42,46-52H,4-35,37,39-40,43-45H2,1-3H3;2*1,3-8H2,2H3;/q;2*-1;+2
InChIKeyDGWIUFFPUCEAIJ-UHFFFAOYSA-N
MW1118.57 g/mol
LogP26.05
Rot. Bonds52

About 1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)

1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane) (PubChem CID 87960133) has the molecular formula C75H130N2Ni and a molecular weight of 1118.57 g/mol. Its IUPAC name is 1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane).

Molecular Properties

Compound Name1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)
PubChem CID87960133
Molecular FormulaC75H130N2Ni
Molecular Weight1118.57 g/mol
Exact Mass1116.96
IUPAC Name1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)
SMILESCCCCCCCCCCCC=CCCc1ccccc1C(=CC(=C=[N+]=[N-])CCCCCCCCCCCCCCCCCCCCCCCC)c1ccc(CCCC)cc1.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Ni+2]
InChIInChI=1S/C59H96N2.2C8H17.Ni/c1-4-7-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-44-55(53-61-60)52-59(57-50-48-54(49-51-57)43-9-6-3)58-47-42-41-46-56(58)45-40-38-36-34-32-29-19-17-15-13-11-8-5-2;2*1-3-5-7-8-6-4-2;/h36,38,41-42,46-52H,4-35,37,39-40,43-45H2,1-3H3;2*1,3-8H2,2H3;/q;2*-1;+2
InChIKeyDGWIUFFPUCEAIJ-UHFFFAOYSA-N
XLogP26.05
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds52
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.57
LogP ≤ 526.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+)
CID 87959700
1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene
CID 173203247
1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)
CID 87959899
1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane)
CID 87959693
butane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+)
CID 87959929
1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)
CID 87960022
1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene
CID 87959930
1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene
CID 87960106
5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane)
CID 87960092
1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)
CID 87959890
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+)
CID 87959255
butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)
CID 87958993

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)?
The IUPAC name of 1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane) (CID 87960133) is 1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane).
What is the SMILES notation for 1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)?
The canonical SMILES for 1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane) is CCCCCCCCCCCC=CCCc1ccccc1C(=CC(=C=[N+]=[N-])CCCCCCCCCCCCCCCCCCCCCCCC)c1ccc(CCCC)cc1.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Ni+2].
What is the InChIKey of 1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)?
The InChIKey is DGWIUFFPUCEAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H96N2.2C8H17.Ni/c1-4-7-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-44-55(53-61-60)52-59(57-50-48-54(49-51-57)43-9-6-3)58-47-42-41-46-56(58)45-40-38-36-34-32-29-19-17-15-13-11-8-5-2;2*1-3-5-7-8-6-4-2;/h36,38,41-42,46-52H,4-35,37,39-40,43-45H2,1-3H3;2*1,3-8H2,2H3;/q;2*-1;+2.
What are the key properties of 1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)?
1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane) has a molecular weight of 1118.57 g/mol, XLogP of 26.05, 52 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane) is sourced from PubChem (CID 87960133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).