2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+)

C88H152N2NiO2 — CID 161393678

IUPAC2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(/N=C(C)/C(CCCCCC)=N/c2ccc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc2)cc1.CCCCc1c(C)ccc([O-])c1[O-].[Ni+2]
InChIInChI=1S/C77H138N2.C11H16O2.Ni/c1-5-8-11-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-61-73-64-68-75(69-65-73)78-72(4)77(63-60-13-10-7-3)79-76-70-66-74(67-71-76)62-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-12-9-6-2;1-3-4-5-9-8(2)6-7-10(12)11(9)13;/h64-71H,5-63H2,1-4H3;6-7,12-13H,3-5H2,1-2H3;/q;;+2/p-2/b78-72+,79-77+;;
InChIKeyVTHYDIMWVWTLHP-HDVLEEJSSA-L
MW1328.89 g/mol
LogP29.41
Rot. Bonds65

About 2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+)

2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+) (PubChem CID 161393678) has the molecular formula C88H152N2NiO2 and a molecular weight of 1328.89 g/mol. Its IUPAC name is 2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+).

Molecular Properties

Compound Name2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+)
PubChem CID161393678
Molecular FormulaC88H152N2NiO2
Molecular Weight1328.89 g/mol
Exact Mass1327.12
IUPAC Name2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(/N=C(C)/C(CCCCCC)=N/c2ccc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc2)cc1.CCCCc1c(C)ccc([O-])c1[O-].[Ni+2]
InChIInChI=1S/C77H138N2.C11H16O2.Ni/c1-5-8-11-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-61-73-64-68-75(69-65-73)78-72(4)77(63-60-13-10-7-3)79-76-70-66-74(67-71-76)62-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-12-9-6-2;1-3-4-5-9-8(2)6-7-10(12)11(9)13;/h64-71H,5-63H2,1-4H3;6-7,12-13H,3-5H2,1-2H3;/q;;+2/p-2/b78-72+,79-77+;;
InChIKeyVTHYDIMWVWTLHP-HDVLEEJSSA-L
XLogP29.41
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds65
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001328.89
LogP ≤ 529.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

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CID 87912567
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CID 21033913
5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine
CID 87910659
3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine
CID 87874819
5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
CID 162206281
(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine
CID 87910715
(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel
CID 87910714
5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+)
CID 158089514
9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine
CID 21033461
9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
CID 87912398
9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel
CID 87912252
6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
CID 87912378

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+)?
The IUPAC name of 2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+) (CID 161393678) is 2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+).
What is the SMILES notation for 2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+)?
The canonical SMILES for 2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+) is CCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(/N=C(C)/C(CCCCCC)=N/c2ccc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc2)cc1.CCCCc1c(C)ccc([O-])c1[O-].[Ni+2].
What is the InChIKey of 2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+)?
The InChIKey is VTHYDIMWVWTLHP-HDVLEEJSSA-L. The full InChI is InChI=1S/C77H138N2.C11H16O2.Ni/c1-5-8-11-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-61-73-64-68-75(69-65-73)78-72(4)77(63-60-13-10-7-3)79-76-70-66-74(67-71-76)62-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-12-9-6-2;1-3-4-5-9-8(2)6-7-10(12)11(9)13;/h64-71H,5-63H2,1-4H3;6-7,12-13H,3-5H2,1-2H3;/q;;+2/p-2/b78-72+,79-77+;;.
What are the key properties of 2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+)?
2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+) has a molecular weight of 1328.89 g/mol, XLogP of 29.41, 65 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+) is sourced from PubChem (CID 161393678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).