5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate

C100H174N2NiO2Si — CID 162052601

IUPAC5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC=Cc1ccc(/N=C(CCCC)/C(CCCCCCCC)=N/c2ccc(C=CCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc2)cc1.CCCCCc1ccc([O-])c([O-])c1CC[Si](C)(C)C.[Ni+2]
InChIInChI=1S/C84H148N2.C16H28O2Si.Ni/c1-5-9-13-16-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-64-67-79-71-75-81(76-72-79)85-83(69-12-8-4)84(70-66-63-18-15-11-7-3)86-82-77-73-80(74-78-82)68-65-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-17-14-10-6-2;1-5-6-7-8-13-9-10-15(17)16(18)14(13)11-12-19(2,3)4;/h64-65,67-68,71-78H,5-63,66,69-70H2,1-4H3;9-10,17-18H,5-8,11-12H2,1-4H3;/q;;+2/p-2/b67-64?,68-65?,85-83+,86-84+;;
InChIKeyYYSYRLWMADOVGG-SIVKVUHCSA-L
MW1523.28 g/mol
LogP34.27
Rot. Bonds74

About 5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate

5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate (PubChem CID 162052601) has the molecular formula C100H174N2NiO2Si and a molecular weight of 1523.28 g/mol. Its IUPAC name is 5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate.

Molecular Properties

Compound Name5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate
PubChem CID162052601
Molecular FormulaC100H174N2NiO2Si
Molecular Weight1523.28 g/mol
Exact Mass1521.27
IUPAC Name5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC=Cc1ccc(/N=C(CCCC)/C(CCCCCCCC)=N/c2ccc(C=CCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc2)cc1.CCCCCc1ccc([O-])c([O-])c1CC[Si](C)(C)C.[Ni+2]
InChIInChI=1S/C84H148N2.C16H28O2Si.Ni/c1-5-9-13-16-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-64-67-79-71-75-81(76-72-79)85-83(69-12-8-4)84(70-66-63-18-15-11-7-3)86-82-77-73-80(74-78-82)68-65-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-17-14-10-6-2;1-5-6-7-8-13-9-10-15(17)16(18)14(13)11-12-19(2,3)4;/h64-65,67-68,71-78H,5-63,66,69-70H2,1-4H3;9-10,17-18H,5-8,11-12H2,1-4H3;/q;;+2/p-2/b67-64?,68-65?,85-83+,86-84+;;
InChIKeyYYSYRLWMADOVGG-SIVKVUHCSA-L
XLogP34.27
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds74
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001523.28
LogP ≤ 534.27
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
CID 162206281
3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine
CID 158297555
5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+)
CID 158089514
5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel
CID 173191327
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;nickel
CID 87875187
2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+)
CID 161393678
1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel
CID 173191390
9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911547
(E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911544
5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+)
CID 157289350
5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine
CID 21033195
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine
CID 21033211

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate?
The IUPAC name of 5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate (CID 162052601) is 5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate.
What is the SMILES notation for 5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate?
The canonical SMILES for 5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate is CCCCCCCCCCCCCCCCCCCCCCCCCCCC=Cc1ccc(/N=C(CCCC)/C(CCCCCCCC)=N/c2ccc(C=CCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc2)cc1.CCCCCc1ccc([O-])c([O-])c1CC[Si](C)(C)C.[Ni+2].
What is the InChIKey of 5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate?
The InChIKey is YYSYRLWMADOVGG-SIVKVUHCSA-L. The full InChI is InChI=1S/C84H148N2.C16H28O2Si.Ni/c1-5-9-13-16-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-64-67-79-71-75-81(76-72-79)85-83(69-12-8-4)84(70-66-63-18-15-11-7-3)86-82-77-73-80(74-78-82)68-65-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-17-14-10-6-2;1-5-6-7-8-13-9-10-15(17)16(18)14(13)11-12-19(2,3)4;/h64-65,67-68,71-78H,5-63,66,69-70H2,1-4H3;9-10,17-18H,5-8,11-12H2,1-4H3;/q;;+2/p-2/b67-64?,68-65?,85-83+,86-84+;;.
What are the key properties of 5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate?
5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate has a molecular weight of 1523.28 g/mol, XLogP of 34.27, 74 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate is sourced from PubChem (CID 162052601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).