5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel

C60H96N2Ni — CID 87876009

IUPAC5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel
SMILESCCCCCCCCCCCCCC#CCCCc1ccccc1/N=C(CCCC)/C(CCCCCC)=N/c1ccccc1CCCC#CCCCCCCCCCCCCC.[Ni]
InChIInChI=1S/C60H96N2.Ni/c1-5-9-13-16-18-20-22-24-26-28-30-32-34-36-38-40-47-55-49-43-45-52-57(55)61-59(51-12-8-4)60(54-42-15-11-7-3)62-58-53-46-44-50-56(58)48-41-39-37-35-33-31-29-27-25-23-21-19-17-14-10-6-2;/h43-46,49-50,52-53H,5-33,38-42,47-48,51,54H2,1-4H3;/b61-59+,62-60+;
InChIKeyQRCZSMWFKVFCQI-OLQNFAEOSA-N
MW904.13 g/mol
LogP19.74
Rot. Bonds39

About 5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel

5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel (PubChem CID 87876009) has the molecular formula C60H96N2Ni and a molecular weight of 904.13 g/mol. Its IUPAC name is 5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel.

Molecular Properties

Compound Name5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel
PubChem CID87876009
Molecular FormulaC60H96N2Ni
Molecular Weight904.13 g/mol
Exact Mass902.69
IUPAC Name5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel
SMILESCCCCCCCCCCCCCC#CCCCc1ccccc1/N=C(CCCC)/C(CCCCCC)=N/c1ccccc1CCCC#CCCCCCCCCCCCCC.[Ni]
InChIInChI=1S/C60H96N2.Ni/c1-5-9-13-16-18-20-22-24-26-28-30-32-34-36-38-40-47-55-49-43-45-52-57(55)61-59(51-12-8-4)60(54-42-15-11-7-3)62-58-53-46-44-50-56(58)48-41-39-37-35-33-31-29-27-25-23-21-19-17-14-10-6-2;/h43-46,49-50,52-53H,5-33,38-42,47-48,51,54H2,1-4H3;/b61-59+,62-60+;
InChIKeyQRCZSMWFKVFCQI-OLQNFAEOSA-N
XLogP19.74
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.13
LogP ≤ 519.74
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-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-hexacos-3-ynylphenyl)undecane-5,6-diimine
CID 87875951
5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel
CID 87912070
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-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel
CID 87876442
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-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium
CID 87910993
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)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine
CID 87875123

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel?
The IUPAC name of 5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel (CID 87876009) is 5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel.
What is the SMILES notation for 5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel?
The canonical SMILES for 5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel is CCCCCCCCCCCCCC#CCCCc1ccccc1/N=C(CCCC)/C(CCCCCC)=N/c1ccccc1CCCC#CCCCCCCCCCCCCC.[Ni].
What is the InChIKey of 5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel?
The InChIKey is QRCZSMWFKVFCQI-OLQNFAEOSA-N. The full InChI is InChI=1S/C60H96N2.Ni/c1-5-9-13-16-18-20-22-24-26-28-30-32-34-36-38-40-47-55-49-43-45-52-57(55)61-59(51-12-8-4)60(54-42-15-11-7-3)62-58-53-46-44-50-56(58)48-41-39-37-35-33-31-29-27-25-23-21-19-17-14-10-6-2;/h43-46,49-50,52-53H,5-33,38-42,47-48,51,54H2,1-4H3;/b61-59+,62-60+;.
What are the key properties of 5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel?
5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel has a molecular weight of 904.13 g/mol, XLogP of 19.74, 39 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-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel is sourced from PubChem (CID 87876009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).