1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)

C51H82N2Ni — CID 87960022

IUPAC1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCC=CCCCc1ccccc1C(=CC(C)=C=[N+]=[N-])c1cccc(CCCC)c1.[CH2-]C.[CH2-]C.[Ni+2]
InChIInChI=1S/C47H72N2.2C2H5.Ni/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-35-44-36-30-31-38-46(44)47(39-42(3)41-49-48)45-37-32-34-43(40-45)33-7-5-2;2*1-2;/h26-27,30-32,34,36-40H,4-25,28-29,33,35H2,1-3H3;2*1H2,2H3;/q;2*-1;+2
InChIKeyOIDWNYPGVFJEOX-UHFFFAOYSA-N
MW781.92 g/mol
LogP16.69
Rot. Bonds30

About 1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)

1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+) (PubChem CID 87960022) has the molecular formula C51H82N2Ni and a molecular weight of 781.92 g/mol. Its IUPAC name is 1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+).

Molecular Properties

Compound Name1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)
PubChem CID87960022
Molecular FormulaC51H82N2Ni
Molecular Weight781.92 g/mol
Exact Mass780.58
IUPAC Name1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCC=CCCCc1ccccc1C(=CC(C)=C=[N+]=[N-])c1cccc(CCCC)c1.[CH2-]C.[CH2-]C.[Ni+2]
InChIInChI=1S/C47H72N2.2C2H5.Ni/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-35-44-36-30-31-38-46(44)47(39-42(3)41-49-48)45-37-32-34-43(40-45)33-7-5-2;2*1-2;/h26-27,30-32,34,36-40H,4-25,28-29,33,35H2,1-3H3;2*1H2,2H3;/q;2*-1;+2
InChIKeyOIDWNYPGVFJEOX-UHFFFAOYSA-N
XLogP16.69
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.92
LogP ≤ 516.69
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-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene
CID 173203247
1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)
CID 87960133
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-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+)
CID 87959700
1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene
CID 87960106
1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane)
CID 87960110
3-octadec-7-enylbenzoic acid
CID 142668812
butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)
CID 87958857
1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene
CID 87959679
[3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+)
CID 87959414
dodec-4-enylbenzene
CID 54018856
heptadec-4-enylbenzene
CID 173163087

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)?
The IUPAC name of 1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+) (CID 87960022) is 1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+).
What is the SMILES notation for 1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)?
The canonical SMILES for 1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+) is CCCCCCCCCCCCCCCCCCCCCC=CCCCc1ccccc1C(=CC(C)=C=[N+]=[N-])c1cccc(CCCC)c1.[CH2-]C.[CH2-]C.[Ni+2].
What is the InChIKey of 1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)?
The InChIKey is OIDWNYPGVFJEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H72N2.2C2H5.Ni/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-35-44-36-30-31-38-46(44)47(39-42(3)41-49-48)45-37-32-34-43(40-45)33-7-5-2;2*1-2;/h26-27,30-32,34,36-40H,4-25,28-29,33,35H2,1-3H3;2*1H2,2H3;/q;2*-1;+2.
What are the key properties of 1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)?
1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+) has a molecular weight of 781.92 g/mol, XLogP of 16.69, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+) is sourced from PubChem (CID 87960022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).