bis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel

C46H50N8NiO6-2 — CID 59728743

IUPACbis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel
SMILESCCCCC(CC)COC(=O)c1cnc2c(/N=N/c3ccccn3)ccc([O-])c2c1.CCCCC(CC)COC(=O)c1cnc2c(/N=N\c3ccccn3)ccc([O-])c2c1.[Ni]
InChIInChI=1S/2C23H26N4O3.Ni/c2*1-3-5-8-16(4-2)15-30-23(29)17-13-18-20(28)11-10-19(22(18)25-14-17)26-27-21-9-6-7-12-24-21;/h2*6-7,9-14,16,28H,3-5,8,15H2,1-2H3;/p-2/b27-26+;27-26-;
InChIKeyHVGFXLBWUDGCED-YNIQPPRJSA-L
MW869.65 g/mol
LogP10.98
Rot. Bonds18

About bis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel

bis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel (PubChem CID 59728743) has the molecular formula C46H50N8NiO6-2 and a molecular weight of 869.65 g/mol. Its IUPAC name is bis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel.

Molecular Properties

Compound Namebis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel
PubChem CID59728743
Molecular FormulaC46H50N8NiO6-2
Molecular Weight869.65 g/mol
Exact Mass868.32
IUPAC Namebis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel
SMILESCCCCC(CC)COC(=O)c1cnc2c(/N=N/c3ccccn3)ccc([O-])c2c1.CCCCC(CC)COC(=O)c1cnc2c(/N=N\c3ccccn3)ccc([O-])c2c1.[Ni]
InChIInChI=1S/2C23H26N4O3.Ni/c2*1-3-5-8-16(4-2)15-30-23(29)17-13-18-20(28)11-10-19(22(18)25-14-17)26-27-21-9-6-7-12-24-21;/h2*6-7,9-14,16,28H,3-5,8,15H2,1-2H3;/p-2/b27-26+;27-26-;
InChIKeyHVGFXLBWUDGCED-YNIQPPRJSA-L
XLogP10.98
TPSA199.72 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.65
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

bis(3-butoxycarbonyl-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel
CID 59728739
2-ethylhexyl pyridine-2-carboxylate
CID 46198409
acetic acid;5,8-dimethoxy-2-methylquinoline-3-carboxylic acid;ethyl 5,8-dimethoxy-2-methylquinoline-3-carboxylate;3-(2-ethylhexoxycarbonyl)-2-methyl-8-(pyridin-2-yldiazenyl)quinolin-5-olate;2-ethylhexyl 5,8-dimethoxy-2-methylquinoline-3-carboxylate;bis(2-ethylhexyl 5-hydroxy-2-methyl-8-(pyridin-2-yldiazenyl)quinoline-3-carboxylate);nickel;nickel(2+);pyridin-2-ylhydrazine
CID 161017634
benzoic acid;2-ethylhexyl benzoate
CID 90214866
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
2-ethylhexyl 3-(dimethylamino)benzoate
CID 141093036
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
2-ethylhexyl 4-formylbenzoate
CID 138566584
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
2-ethylhexyl 4-fluorobenzoate
CID 579252
bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate
CID 20610367

Frequently Asked Questions

What is the IUPAC name of bis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel?
The IUPAC name of bis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel (CID 59728743) is bis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel.
What is the SMILES notation for bis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel?
The canonical SMILES for bis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel is CCCCC(CC)COC(=O)c1cnc2c(/N=N/c3ccccn3)ccc([O-])c2c1.CCCCC(CC)COC(=O)c1cnc2c(/N=N\c3ccccn3)ccc([O-])c2c1.[Ni].
What is the InChIKey of bis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel?
The InChIKey is HVGFXLBWUDGCED-YNIQPPRJSA-L. The full InChI is InChI=1S/2C23H26N4O3.Ni/c2*1-3-5-8-16(4-2)15-30-23(29)17-13-18-20(28)11-10-19(22(18)25-14-17)26-27-21-9-6-7-12-24-21;/h2*6-7,9-14,16,28H,3-5,8,15H2,1-2H3;/p-2/b27-26+;27-26-;.
What are the key properties of bis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel?
bis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel has a molecular weight of 869.65 g/mol, XLogP of 10.98, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel is sourced from PubChem (CID 59728743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).