(E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel

C57H96N2Ni — CID 87911170

IUPAC(E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel
SMILESCCCCCCC/C=C/C(/C=N/c1ccc(CCCCCCCCCCCCCCCCC)cc1)=N/c1ccc(CCCCCCCCCCCCCCCCC)cc1.[Ni]
InChIInChI=1S/C57H96N2.Ni/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-35-38-41-53-44-48-55(49-45-53)58-52-57(43-40-37-32-15-12-9-6-3)59-56-50-46-54(47-51-56)42-39-36-34-31-29-27-25-23-21-19-17-14-11-8-5-2;/h40,43-52H,4-39,41-42H2,1-3H3;/b43-40+,58-52+,59-57-;
InChIKeyHUELOVJWZAYVOA-YBRKLBNBSA-N
MW868.10 g/mol
LogP19.90
Rot. Bonds42

About (E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel

(E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel (PubChem CID 87911170) has the molecular formula C57H96N2Ni and a molecular weight of 868.10 g/mol. Its IUPAC name is (E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel.

Molecular Properties

Compound Name(E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel
PubChem CID87911170
Molecular FormulaC57H96N2Ni
Molecular Weight868.10 g/mol
Exact Mass866.69
IUPAC Name(E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel
SMILESCCCCCCC/C=C/C(/C=N/c1ccc(CCCCCCCCCCCCCCCCC)cc1)=N/c1ccc(CCCCCCCCCCCCCCCCC)cc1.[Ni]
InChIInChI=1S/C57H96N2.Ni/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-35-38-41-53-44-48-55(49-45-53)58-52-57(43-40-37-32-15-12-9-6-3)59-56-50-46-54(47-51-56)42-39-36-34-31-29-27-25-23-21-19-17-14-11-8-5-2;/h40,43-52H,4-39,41-42H2,1-3H3;/b43-40+,58-52+,59-57-;
InChIKeyHUELOVJWZAYVOA-YBRKLBNBSA-N
XLogP19.90
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.10
LogP ≤ 519.90
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'}

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Related Compounds

(E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel
CID 87912400
1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine
CID 87910791
1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium
CID 87910595
2-N-(4-decylphenyl)-1-N-phenylpropane-1,2-diimine;nickel
CID 87875058
5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
CID 87911505
1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine
CID 87910681
N-(4-tetradecylphenyl)undec-2-enamide
CID 167433428
N-(4-octylphenyl)undec-2-enamide
CID 167433429
nickel;3-N-(4-tridecylphenyl)-2-N-[3-(2-trimethylsilylethyl)phenyl]pentacos-4-ene-2,3-diimine
CID 87912146
1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel
CID 173191328
1-(4-hexylphenyl)-N-[4-[(4-hexylphenyl)methylideneamino]phenyl]methanimine
CID 71385175
5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine
CID 87910659

Frequently Asked Questions

What is the IUPAC name of (E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel?
The IUPAC name of (E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel (CID 87911170) is (E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel.
What is the SMILES notation for (E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel?
The canonical SMILES for (E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel is CCCCCCC/C=C/C(/C=N/c1ccc(CCCCCCCCCCCCCCCCC)cc1)=N/c1ccc(CCCCCCCCCCCCCCCCC)cc1.[Ni].
What is the InChIKey of (E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel?
The InChIKey is HUELOVJWZAYVOA-YBRKLBNBSA-N. The full InChI is InChI=1S/C57H96N2.Ni/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-35-38-41-53-44-48-55(49-45-53)58-52-57(43-40-37-32-15-12-9-6-3)59-56-50-46-54(47-51-56)42-39-36-34-31-29-27-25-23-21-19-17-14-11-8-5-2;/h40,43-52H,4-39,41-42H2,1-3H3;/b43-40+,58-52+,59-57-;.
What are the key properties of (E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel?
(E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel has a molecular weight of 868.10 g/mol, XLogP of 19.90, 42 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel is sourced from PubChem (CID 87911170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).