2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel

C75H126N2Ni — CID 87875725

IUPAC2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel
SMILESCCC#CC(=N\c1ccccc1CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCC)/C(C)=N/c1ccccc1CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCC.[Ni]
InChIInChI=1S/C75H126N2.Ni/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-63-71-65-59-61-68-74(71)76-70(4)73(67-10-7-3)77-75-69-62-60-66-72(75)64-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2;/h53-56,59-62,65-66,68-69H,5-9,11-52,57-58,63-64H2,1-4H3;/b55-53+,56-54+,76-70+,77-73+;
InChIKeyLFIZAHSEJMPBIE-KCWIGQRKSA-N
MW1114.54 g/mol
LogP25.92
Rot. Bonds55

About 2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel

2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel (PubChem CID 87875725) has the molecular formula C75H126N2Ni and a molecular weight of 1114.54 g/mol. Its IUPAC name is 2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel.

Molecular Properties

Compound Name2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel
PubChem CID87875725
Molecular FormulaC75H126N2Ni
Molecular Weight1114.54 g/mol
Exact Mass1112.93
IUPAC Name2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel
SMILESCCC#CC(=N\c1ccccc1CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCC)/C(C)=N/c1ccccc1CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCC.[Ni]
InChIInChI=1S/C75H126N2.Ni/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-63-71-65-59-61-68-74(71)76-70(4)73(67-10-7-3)77-75-69-62-60-66-72(75)64-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2;/h53-56,59-62,65-66,68-69H,5-9,11-52,57-58,63-64H2,1-4H3;/b55-53+,56-54+,76-70+,77-73+;
InChIKeyLFIZAHSEJMPBIE-KCWIGQRKSA-N
XLogP25.92
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds55
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.54
LogP ≤ 525.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel with MolForge

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Related Compounds

5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel
CID 87911853
5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium
CID 87910993
5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine
CID 87911315
5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine
CID 87875123
5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+)
CID 87875543
1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine
CID 87911177
1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine
CID 87910782
1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine
CID 87874635
2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel
CID 87910947
5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel
CID 87910797
5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine
CID 87911352
5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel
CID 87876442

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel?
The IUPAC name of 2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel (CID 87875725) is 2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel.
What is the SMILES notation for 2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel?
The canonical SMILES for 2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel is CCC#CC(=N\c1ccccc1CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCC)/C(C)=N/c1ccccc1CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCC.[Ni].
What is the InChIKey of 2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel?
The InChIKey is LFIZAHSEJMPBIE-KCWIGQRKSA-N. The full InChI is InChI=1S/C75H126N2.Ni/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-63-71-65-59-61-68-74(71)76-70(4)73(67-10-7-3)77-75-69-62-60-66-72(75)64-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2;/h53-56,59-62,65-66,68-69H,5-9,11-52,57-58,63-64H2,1-4H3;/b55-53+,56-54+,76-70+,77-73+;.
What are the key properties of 2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel?
2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel has a molecular weight of 1114.54 g/mol, XLogP of 25.92, 55 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis[2-[(E)-octacos-3-enyl]phenyl]hept-4-yne-2,3-diimine;nickel is sourced from PubChem (CID 87875725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).