1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene

C56H88N2 — CID 87959679

IUPAC1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C(=C(C=C=[N+]=[N-])CCCCCCCC)c1cccc(CCCC)c1
InChIInChI=1S/C56H88N2/c1-4-7-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36-43-52-44-38-39-47-55(52)56(54-46-40-42-51(50-54)41-9-6-3)53(48-49-58-57)45-37-34-13-11-8-5-2/h38-40,42,44,46-48,50H,4-32,34,36-37,41,43,45H2,1-3H3
InChIKeyOCIHUXMYBYGVRG-UHFFFAOYSA-N
MW789.33 g/mol
LogP17.97
Rot. Bonds37

About 1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene

1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene (PubChem CID 87959679) has the molecular formula C56H88N2 and a molecular weight of 789.33 g/mol. Its IUPAC name is 1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene.

Molecular Properties

Compound Name1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene
PubChem CID87959679
Molecular FormulaC56H88N2
Molecular Weight789.33 g/mol
Exact Mass788.69
IUPAC Name1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C(=C(C=C=[N+]=[N-])CCCCCCCC)c1cccc(CCCC)c1
InChIInChI=1S/C56H88N2/c1-4-7-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36-43-52-44-38-39-47-55(52)56(54-46-40-42-51(50-54)41-9-6-3)53(48-49-58-57)45-37-34-13-11-8-5-2/h38-40,42,44,46-48,50H,4-32,34,36-37,41,43,45H2,1-3H3
InChIKeyOCIHUXMYBYGVRG-UHFFFAOYSA-N
XLogP17.97
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.33
LogP ≤ 517.97
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-[2-(2-diazoethenyl)-1-(3-hexylphenyl)hex-1-enyl]benzene
CID 87958816
1-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+)
CID 87959051
butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)
CID 87958857
[3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+)
CID 87959414
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene
CID 87959256
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+)
CID 87959255
1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene
CID 87960031
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-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane)
CID 87958756
1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene
CID 87959930
1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)
CID 87960022
1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel
CID 87959089

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene?
The IUPAC name of 1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene (CID 87959679) is 1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene.
What is the SMILES notation for 1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene?
The canonical SMILES for 1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene is CCCCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C(=C(C=C=[N+]=[N-])CCCCCCCC)c1cccc(CCCC)c1.
What is the InChIKey of 1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene?
The InChIKey is OCIHUXMYBYGVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H88N2/c1-4-7-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36-43-52-44-38-39-47-55(52)56(54-46-40-42-51(50-54)41-9-6-3)53(48-49-58-57)45-37-34-13-11-8-5-2/h38-40,42,44,46-48,50H,4-32,34,36-37,41,43,45H2,1-3H3.
What are the key properties of 1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene?
1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene has a molecular weight of 789.33 g/mol, XLogP of 17.97, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene is sourced from PubChem (CID 87959679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).