5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel

C58H92N2Ni — CID 87911853

IUPAC5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel
SMILESCCCCC#CC(=N\c1ccccc1CCCC=CCCCCCCCCCCCC)/C(CCCC)=N/c1ccccc1CCCC=CCCCCCCCCCCCC.[Ni]
InChIInChI=1S/C58H92N2.Ni/c1-5-9-13-16-18-20-22-24-26-28-30-32-34-36-38-45-53-47-41-43-50-55(53)59-57(49-12-8-4)58(52-40-15-11-7-3)60-56-51-44-42-48-54(56)46-39-37-35-33-31-29-27-25-23-21-19-17-14-10-6-2;/h32-35,41-44,47-48,50-51H,5-31,36-39,45-46,49H2,1-4H3;/b34-32?,35-33?,59-57+,60-58+;
InChIKeyOXWHVZRNMJGUAP-DFXDBXFHSA-N
MW876.08 g/mol
LogP19.29
Rot. Bonds38

About 5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel

5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel (PubChem CID 87911853) has the molecular formula C58H92N2Ni and a molecular weight of 876.08 g/mol. Its IUPAC name is 5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel.

Molecular Properties

Compound Name5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel
PubChem CID87911853
Molecular FormulaC58H92N2Ni
Molecular Weight876.08 g/mol
Exact Mass874.66
IUPAC Name5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel
SMILESCCCCC#CC(=N\c1ccccc1CCCC=CCCCCCCCCCCCC)/C(CCCC)=N/c1ccccc1CCCC=CCCCCCCCCCCCC.[Ni]
InChIInChI=1S/C58H92N2.Ni/c1-5-9-13-16-18-20-22-24-26-28-30-32-34-36-38-45-53-47-41-43-50-55(53)59-57(49-12-8-4)58(52-40-15-11-7-3)60-56-51-44-42-48-54(56)46-39-37-35-33-31-29-27-25-23-21-19-17-14-10-6-2;/h32-35,41-44,47-48,50-51H,5-31,36-39,45-46,49H2,1-4H3;/b34-32?,35-33?,59-57+,60-58+;
InChIKeyOXWHVZRNMJGUAP-DFXDBXFHSA-N
XLogP19.29
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.08
LogP ≤ 519.29
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'}

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Related Compounds

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-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel
CID 87912070
5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel
CID 87910797
5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel
CID 87876442
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-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel
CID 87876762
5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine
CID 87875123
5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine
CID 87911150
5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel
CID 87876009
5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+)
CID 87875543
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine;nickel
CID 87876705

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel?
The IUPAC name of 5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel (CID 87911853) is 5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel.
What is the SMILES notation for 5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel?
The canonical SMILES for 5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel is CCCCC#CC(=N\c1ccccc1CCCC=CCCCCCCCCCCCC)/C(CCCC)=N/c1ccccc1CCCC=CCCCCCCCCCCCC.[Ni].
What is the InChIKey of 5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel?
The InChIKey is OXWHVZRNMJGUAP-DFXDBXFHSA-N. The full InChI is InChI=1S/C58H92N2.Ni/c1-5-9-13-16-18-20-22-24-26-28-30-32-34-36-38-45-53-47-41-43-50-55(53)59-57(49-12-8-4)58(52-40-15-11-7-3)60-56-51-44-42-48-54(56)46-39-37-35-33-31-29-27-25-23-21-19-17-14-10-6-2;/h32-35,41-44,47-48,50-51H,5-31,36-39,45-46,49H2,1-4H3;/b34-32?,35-33?,59-57+,60-58+;.
What are the key properties of 5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel?
5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel has a molecular weight of 876.08 g/mol, XLogP of 19.29, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel is sourced from PubChem (CID 87911853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).