N,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel

C70H116N2Ni — CID 87910880

IUPACN,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1/N=C/C=N/c1ccccc1CCC#CCCCCCCCCCCCCCCCCCCCCCCCC.[Ni]
InChIInChI=1S/C70H116N2.Ni/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-59-67-61-55-57-63-69(67)71-65-66-72-70-64-58-56-62-68(70)60-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h55-58,61-66H,3-48,53-54,59-60H2,1-2H3;/b71-65+,72-66+;
InChIKeyRQNFHSAHINJCKO-SVYBTSBKSA-N
MW1044.40 g/mol
LogP23.65
Rot. Bonds51

About N,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel

N,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel (PubChem CID 87910880) has the molecular formula C70H116N2Ni and a molecular weight of 1044.40 g/mol. Its IUPAC name is N,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel.

Molecular Properties

Compound NameN,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel
PubChem CID87910880
Molecular FormulaC70H116N2Ni
Molecular Weight1044.40 g/mol
Exact Mass1042.85
IUPAC NameN,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1/N=C/C=N/c1ccccc1CCC#CCCCCCCCCCCCCCCCCCCCCCCCC.[Ni]
InChIInChI=1S/C70H116N2.Ni/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-59-67-61-55-57-63-69(67)71-65-66-72-70-64-58-56-62-68(70)60-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h55-58,61-66H,3-48,53-54,59-60H2,1-2H3;/b71-65+,72-66+;
InChIKeyRQNFHSAHINJCKO-SVYBTSBKSA-N
XLogP23.65
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds51
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.40
LogP ≤ 523.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

N'-(3,5-dimethylphenyl)-N-(2-dodec-3-ynylphenyl)ethane-1,2-diimine;nickel
CID 87910945
5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine
CID 87875951
1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel
CID 87875299
1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium
CID 87912203
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
1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine
CID 91101364
dec-3-ynylbenzene
CID 13130420
5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel
CID 87912070
1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine
CID 87912018
5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel
CID 87911853

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel?
The IUPAC name of N,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel (CID 87910880) is N,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel.
What is the SMILES notation for N,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel?
The canonical SMILES for N,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel is CCCCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1/N=C/C=N/c1ccccc1CCC#CCCCCCCCCCCCCCCCCCCCCCCCC.[Ni].
What is the InChIKey of N,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel?
The InChIKey is RQNFHSAHINJCKO-SVYBTSBKSA-N. The full InChI is InChI=1S/C70H116N2.Ni/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-59-67-61-55-57-63-69(67)71-65-66-72-70-64-58-56-62-68(70)60-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h55-58,61-66H,3-48,53-54,59-60H2,1-2H3;/b71-65+,72-66+;.
What are the key properties of N,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel?
N,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel has a molecular weight of 1044.40 g/mol, XLogP of 23.65, 51 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel is sourced from PubChem (CID 87910880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).