bis(8-hydroxy-5-[(4-methylphenyl)diazenyl]quinoline-7-carbaldehyde);nickel

C34H26N6NiO4 — CID 135545236

IUPACbis(8-hydroxy-5-[(4-methylphenyl)diazenyl]quinoline-7-carbaldehyde);nickel
SMILESCc1ccc(/N=N/c2cc(C=O)c(O)c3ncccc23)cc1.Cc1ccc(/N=N/c2cc(C=O)c(O)c3ncccc23)cc1.[Ni]
InChIInChI=1S/2C17H13N3O2.Ni/c2*1-11-4-6-13(7-5-11)19-20-15-9-12(10-21)17(22)16-14(15)3-2-8-18-16;/h2*2-10,22H,1H3;/b2*20-19+;
InChIKeyULASGUARCSREIN-FFRZOONGSA-N
MW641.31 g/mol
LogP8.95
Rot. Bonds6

About bis(8-hydroxy-5-[(4-methylphenyl)diazenyl]quinoline-7-carbaldehyde);nickel

bis(8-hydroxy-5-[(4-methylphenyl)diazenyl]quinoline-7-carbaldehyde);nickel (PubChem CID 135545236) has the molecular formula C34H26N6NiO4 and a molecular weight of 641.31 g/mol. Its IUPAC name is bis(8-hydroxy-5-[(4-methylphenyl)diazenyl]quinoline-7-carbaldehyde);nickel.

Molecular Properties

Compound Namebis(8-hydroxy-5-[(4-methylphenyl)diazenyl]quinoline-7-carbaldehyde);nickel
PubChem CID135545236
Molecular FormulaC34H26N6NiO4
Molecular Weight641.31 g/mol
Exact Mass640.14
IUPAC Namebis(8-hydroxy-5-[(4-methylphenyl)diazenyl]quinoline-7-carbaldehyde);nickel
SMILESCc1ccc(/N=N/c2cc(C=O)c(O)c3ncccc23)cc1.Cc1ccc(/N=N/c2cc(C=O)c(O)c3ncccc23)cc1.[Ni]
InChIInChI=1S/2C17H13N3O2.Ni/c2*1-11-4-6-13(7-5-11)19-20-15-9-12(10-21)17(22)16-14(15)3-2-8-18-16;/h2*2-10,22H,1H3;/b2*20-19+;
InChIKeyULASGUARCSREIN-FFRZOONGSA-N
XLogP8.95
TPSA149.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.31
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(8-hydroxy-5-[(4-methylphenyl)diazenyl]quinoline-7-carbaldehyde);nickel?
The IUPAC name of bis(8-hydroxy-5-[(4-methylphenyl)diazenyl]quinoline-7-carbaldehyde);nickel (CID 135545236) is bis(8-hydroxy-5-[(4-methylphenyl)diazenyl]quinoline-7-carbaldehyde);nickel.
What is the SMILES notation for bis(8-hydroxy-5-[(4-methylphenyl)diazenyl]quinoline-7-carbaldehyde);nickel?
The canonical SMILES for bis(8-hydroxy-5-[(4-methylphenyl)diazenyl]quinoline-7-carbaldehyde);nickel is Cc1ccc(/N=N/c2cc(C=O)c(O)c3ncccc23)cc1.Cc1ccc(/N=N/c2cc(C=O)c(O)c3ncccc23)cc1.[Ni].
What is the InChIKey of bis(8-hydroxy-5-[(4-methylphenyl)diazenyl]quinoline-7-carbaldehyde);nickel?
The InChIKey is ULASGUARCSREIN-FFRZOONGSA-N. The full InChI is InChI=1S/2C17H13N3O2.Ni/c2*1-11-4-6-13(7-5-11)19-20-15-9-12(10-21)17(22)16-14(15)3-2-8-18-16;/h2*2-10,22H,1H3;/b2*20-19+;.
What are the key properties of bis(8-hydroxy-5-[(4-methylphenyl)diazenyl]quinoline-7-carbaldehyde);nickel?
bis(8-hydroxy-5-[(4-methylphenyl)diazenyl]quinoline-7-carbaldehyde);nickel has a molecular weight of 641.31 g/mol, XLogP of 8.95, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-hydroxy-5-[(4-methylphenyl)diazenyl]quinoline-7-carbaldehyde);nickel is sourced from PubChem (CID 135545236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).