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

C38H34N8NiO6-2 — CID 59728739

IUPACbis(3-butoxycarbonyl-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel
SMILESCCCCOC(=O)c1cnc2c(/N=N/c3ccccn3)ccc([O-])c2c1.CCCCOC(=O)c1cnc2c(/N=N\c3ccccn3)ccc([O-])c2c1.[Ni]
InChIInChI=1S/2C19H18N4O3.Ni/c2*1-2-3-10-26-19(25)13-11-14-16(24)8-7-15(18(14)21-12-13)22-23-17-6-4-5-9-20-17;/h2*4-9,11-12,24H,2-3,10H2,1H3;/p-2/b23-22+;23-22-;
InChIKeySDADMGVZDWOQJH-DHNDPJIRSA-L
MW757.43 g/mol
LogP8.15
Rot. Bonds12

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

bis(3-butoxycarbonyl-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel (PubChem CID 59728739) has the molecular formula C38H34N8NiO6-2 and a molecular weight of 757.43 g/mol. Its IUPAC name is bis(3-butoxycarbonyl-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel.

Molecular Properties

Compound Namebis(3-butoxycarbonyl-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel
PubChem CID59728739
Molecular FormulaC38H34N8NiO6-2
Molecular Weight757.43 g/mol
Exact Mass756.20
IUPAC Namebis(3-butoxycarbonyl-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel
SMILESCCCCOC(=O)c1cnc2c(/N=N/c3ccccn3)ccc([O-])c2c1.CCCCOC(=O)c1cnc2c(/N=N\c3ccccn3)ccc([O-])c2c1.[Ni]
InChIInChI=1S/2C19H18N4O3.Ni/c2*1-2-3-10-26-19(25)13-11-14-16(24)8-7-15(18(14)21-12-13)22-23-17-6-4-5-9-20-17;/h2*4-9,11-12,24H,2-3,10H2,1H3;/p-2/b23-22+;23-22-;
InChIKeySDADMGVZDWOQJH-DHNDPJIRSA-L
XLogP8.15
TPSA199.72 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.43
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

bis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel
CID 59728743
butyl quinoline-3-carboxylate
CID 54753708
5-octadecoxy-7-(pyridin-2-yldiazenyl)quinolin-8-ol
CID 136823488
(111C)butyl benzoate
CID 11994383
5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenolate
CID 172638148
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate
CID 177060791
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
methanol;pentyl benzoate
CID 175222419
butyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 112725076

Frequently Asked Questions

What is the IUPAC name of bis(3-butoxycarbonyl-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel?
The IUPAC name of bis(3-butoxycarbonyl-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel (CID 59728739) is bis(3-butoxycarbonyl-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel.
What is the SMILES notation for bis(3-butoxycarbonyl-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel?
The canonical SMILES for bis(3-butoxycarbonyl-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel is CCCCOC(=O)c1cnc2c(/N=N/c3ccccn3)ccc([O-])c2c1.CCCCOC(=O)c1cnc2c(/N=N\c3ccccn3)ccc([O-])c2c1.[Ni].
What is the InChIKey of bis(3-butoxycarbonyl-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel?
The InChIKey is SDADMGVZDWOQJH-DHNDPJIRSA-L. The full InChI is InChI=1S/2C19H18N4O3.Ni/c2*1-2-3-10-26-19(25)13-11-14-16(24)8-7-15(18(14)21-12-13)22-23-17-6-4-5-9-20-17;/h2*4-9,11-12,24H,2-3,10H2,1H3;/p-2/b23-22+;23-22-;.
What are the key properties of bis(3-butoxycarbonyl-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel?
bis(3-butoxycarbonyl-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel has a molecular weight of 757.43 g/mol, XLogP of 8.15, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-butoxycarbonyl-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel is sourced from PubChem (CID 59728739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).