5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel

C55H90N2Ni — CID 87876442

IUPAC5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel
SMILESCCCCCCCCCCCC=CCCCc1ccccc1/N=C(CCCC)/C(CCCCC)=N/c1ccccc1CCCC=CCCCCCCCCCCC.[Ni]
InChIInChI=1S/C55H90N2.Ni/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-36-42-50-44-38-40-47-52(50)56-54(46-12-8-4)55(49-35-11-7-3)57-53-48-41-39-45-51(53)43-37-34-32-30-28-26-24-22-20-18-16-14-10-6-2;/h29-32,38-41,44-45,47-48H,5-28,33-37,42-43,46,49H2,1-4H3;/b31-29?,32-30?,56-54+,57-55+;
InChIKeyYVNIHNWNSQPLEK-MZEYSNFRSA-N
MW838.03 g/mol
LogP18.90
Rot. Bonds38

About 5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel

5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel (PubChem CID 87876442) has the molecular formula C55H90N2Ni and a molecular weight of 838.03 g/mol. Its IUPAC name is 5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel.

Molecular Properties

Compound Name5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel
PubChem CID87876442
Molecular FormulaC55H90N2Ni
Molecular Weight838.03 g/mol
Exact Mass836.65
IUPAC Name5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel
SMILESCCCCCCCCCCCC=CCCCc1ccccc1/N=C(CCCC)/C(CCCCC)=N/c1ccccc1CCCC=CCCCCCCCCCCC.[Ni]
InChIInChI=1S/C55H90N2.Ni/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-36-42-50-44-38-40-47-52(50)56-54(46-12-8-4)55(49-35-11-7-3)57-53-48-41-39-45-51(53)43-37-34-32-30-28-26-24-22-20-18-16-14-10-6-2;/h29-32,38-41,44-45,47-48H,5-28,33-37,42-43,46,49H2,1-4H3;/b31-29?,32-30?,56-54+,57-55+;
InChIKeyYVNIHNWNSQPLEK-MZEYSNFRSA-N
XLogP18.90
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.03
LogP ≤ 518.90
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'}

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Related Compounds

5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel
CID 87910797
5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine
CID 87875123
5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium
CID 87910993
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-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
(E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine
CID 87912196
9-N,10-N-bis(2-octacos-4-enylphenyl)tetratriacont-11-ene-9,10-diimine
CID 87912198
5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine
CID 87911150
(E)-6-N,7-N-bis[2-[(E)-heptadec-4-enyl]phenyl]dodec-4-ene-6,7-diimine
CID 87911643
5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel
CID 87911853
1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel
CID 87911160

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel?
The IUPAC name of 5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel (CID 87876442) is 5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel.
What is the SMILES notation for 5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel?
The canonical SMILES for 5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel is CCCCCCCCCCCC=CCCCc1ccccc1/N=C(CCCC)/C(CCCCC)=N/c1ccccc1CCCC=CCCCCCCCCCCC.[Ni].
What is the InChIKey of 5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel?
The InChIKey is YVNIHNWNSQPLEK-MZEYSNFRSA-N. The full InChI is InChI=1S/C55H90N2.Ni/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-36-42-50-44-38-40-47-52(50)56-54(46-12-8-4)55(49-35-11-7-3)57-53-48-41-39-45-51(53)43-37-34-32-30-28-26-24-22-20-18-16-14-10-6-2;/h29-32,38-41,44-45,47-48H,5-28,33-37,42-43,46,49H2,1-4H3;/b31-29?,32-30?,56-54+,57-55+;.
What are the key properties of 5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel?
5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel has a molecular weight of 838.03 g/mol, XLogP of 18.90, 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-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel is sourced from PubChem (CID 87876442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).