5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel

C81H134N2Ni — CID 87912070

IUPAC5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel
SMILESCCCCCCCC#CC(=N\c1ccccc1CCCC#CCCCCCCCCCCCCCCCCCCCCCC)/C(CCCC)=N/c1ccccc1CCCC#CCCCCCCCCCCCCCCCCCCCCCC.[Ni]
InChIInChI=1S/C81H134N2.Ni/c1-5-9-13-16-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-56-58-61-68-76-70-64-66-73-78(76)82-80(72-12-8-4)81(75-63-60-55-18-15-11-7-3)83-79-74-67-65-71-77(79)69-62-59-57-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-17-14-10-6-2;/h64-67,70-71,73-74H,5-52,55,58-62,68-69,72H2,1-4H3;/b82-80+,83-81+;
InChIKeyYXCVBAFSPYJIND-VCJJTXOFSA-N
MW1194.67 g/mol
LogP27.16
Rot. Bonds57

About 5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel

5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel (PubChem CID 87912070) has the molecular formula C81H134N2Ni and a molecular weight of 1194.67 g/mol. Its IUPAC name is 5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel.

Molecular Properties

Compound Name5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel
PubChem CID87912070
Molecular FormulaC81H134N2Ni
Molecular Weight1194.67 g/mol
Exact Mass1192.99
IUPAC Name5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel
SMILESCCCCCCCC#CC(=N\c1ccccc1CCCC#CCCCCCCCCCCCCCCCCCCCCCC)/C(CCCC)=N/c1ccccc1CCCC#CCCCCCCCCCCCCCCCCCCCCCC.[Ni]
InChIInChI=1S/C81H134N2.Ni/c1-5-9-13-16-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-56-58-61-68-76-70-64-66-73-78(76)82-80(72-12-8-4)81(75-63-60-55-18-15-11-7-3)83-79-74-67-65-71-77(79)69-62-59-57-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-17-14-10-6-2;/h64-67,70-71,73-74H,5-52,55,58-62,68-69,72H2,1-4H3;/b82-80+,83-81+;
InChIKeyYXCVBAFSPYJIND-VCJJTXOFSA-N
XLogP27.16
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds57
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.67
LogP ≤ 527.16
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel
CID 87876009
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine;nickel
CID 87876705
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine
CID 87876706
5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel
CID 87911853
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-hexacos-3-ynylphenyl)undecane-5,6-diimine
CID 87875951
3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine
CID 21033739
1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel
CID 87875299
5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel
CID 87876795
1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium
CID 87912203
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

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel?
The IUPAC name of 5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel (CID 87912070) is 5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel.
What is the SMILES notation for 5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel?
The canonical SMILES for 5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel is CCCCCCCC#CC(=N\c1ccccc1CCCC#CCCCCCCCCCCCCCCCCCCCCCC)/C(CCCC)=N/c1ccccc1CCCC#CCCCCCCCCCCCCCCCCCCCCCC.[Ni].
What is the InChIKey of 5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel?
The InChIKey is YXCVBAFSPYJIND-VCJJTXOFSA-N. The full InChI is InChI=1S/C81H134N2.Ni/c1-5-9-13-16-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-56-58-61-68-76-70-64-66-73-78(76)82-80(72-12-8-4)81(75-63-60-55-18-15-11-7-3)83-79-74-67-65-71-77(79)69-62-59-57-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-17-14-10-6-2;/h64-67,70-71,73-74H,5-52,55,58-62,68-69,72H2,1-4H3;/b82-80+,83-81+;.
What are the key properties of 5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel?
5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel has a molecular weight of 1194.67 g/mol, XLogP of 27.16, 57 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-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel is sourced from PubChem (CID 87912070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).