bis((5Z)-5-[(4-methoxyphenyl)hydrazinylidene]-8-oxoquinoline-7-carbaldehyde);nickel

C34H26N6NiO6 — CID 11050655

IUPACbis((5Z)-5-[(4-methoxyphenyl)hydrazinylidene]-8-oxoquinoline-7-carbaldehyde);nickel
SMILESCOc1ccc(N/N=C2/C=C(C=O)C(=O)c3ncccc32)cc1.COc1ccc(N/N=C2/C=C(C=O)C(=O)c3ncccc32)cc1.[Ni]
InChIInChI=1S/2C17H13N3O3.Ni/c2*1-23-13-6-4-12(5-7-13)19-20-15-9-11(10-21)17(22)16-14(15)3-2-8-18-16;/h2*2-10,19H,1H3;/b2*20-15-;
InChIKeyYBASSHNUZUGSBJ-YTKRQRDXSA-N
MW673.31 g/mol
LogP4.45
Rot. Bonds8

About bis((5Z)-5-[(4-methoxyphenyl)hydrazinylidene]-8-oxoquinoline-7-carbaldehyde);nickel

bis((5Z)-5-[(4-methoxyphenyl)hydrazinylidene]-8-oxoquinoline-7-carbaldehyde);nickel (PubChem CID 11050655) has the molecular formula C34H26N6NiO6 and a molecular weight of 673.31 g/mol. Its IUPAC name is bis((5Z)-5-[(4-methoxyphenyl)hydrazinylidene]-8-oxoquinoline-7-carbaldehyde);nickel.

Molecular Properties

Compound Namebis((5Z)-5-[(4-methoxyphenyl)hydrazinylidene]-8-oxoquinoline-7-carbaldehyde);nickel
PubChem CID11050655
Molecular FormulaC34H26N6NiO6
Molecular Weight673.31 g/mol
Exact Mass672.13
IUPAC Namebis((5Z)-5-[(4-methoxyphenyl)hydrazinylidene]-8-oxoquinoline-7-carbaldehyde);nickel
SMILESCOc1ccc(N/N=C2/C=C(C=O)C(=O)c3ncccc32)cc1.COc1ccc(N/N=C2/C=C(C=O)C(=O)c3ncccc32)cc1.[Ni]
InChIInChI=1S/2C17H13N3O3.Ni/c2*1-23-13-6-4-12(5-7-13)19-20-15-9-11(10-21)17(22)16-14(15)3-2-8-18-16;/h2*2-10,19H,1H3;/b2*20-15-;
InChIKeyYBASSHNUZUGSBJ-YTKRQRDXSA-N
XLogP4.45
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.31
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((5Z)-5-[(4-methoxyphenyl)hydrazinylidene]-8-oxoquinoline-7-carbaldehyde);nickel?
The IUPAC name of bis((5Z)-5-[(4-methoxyphenyl)hydrazinylidene]-8-oxoquinoline-7-carbaldehyde);nickel (CID 11050655) is bis((5Z)-5-[(4-methoxyphenyl)hydrazinylidene]-8-oxoquinoline-7-carbaldehyde);nickel.
What is the SMILES notation for bis((5Z)-5-[(4-methoxyphenyl)hydrazinylidene]-8-oxoquinoline-7-carbaldehyde);nickel?
The canonical SMILES for bis((5Z)-5-[(4-methoxyphenyl)hydrazinylidene]-8-oxoquinoline-7-carbaldehyde);nickel is COc1ccc(N/N=C2/C=C(C=O)C(=O)c3ncccc32)cc1.COc1ccc(N/N=C2/C=C(C=O)C(=O)c3ncccc32)cc1.[Ni].
What is the InChIKey of bis((5Z)-5-[(4-methoxyphenyl)hydrazinylidene]-8-oxoquinoline-7-carbaldehyde);nickel?
The InChIKey is YBASSHNUZUGSBJ-YTKRQRDXSA-N. The full InChI is InChI=1S/2C17H13N3O3.Ni/c2*1-23-13-6-4-12(5-7-13)19-20-15-9-11(10-21)17(22)16-14(15)3-2-8-18-16;/h2*2-10,19H,1H3;/b2*20-15-;.
What are the key properties of bis((5Z)-5-[(4-methoxyphenyl)hydrazinylidene]-8-oxoquinoline-7-carbaldehyde);nickel?
bis((5Z)-5-[(4-methoxyphenyl)hydrazinylidene]-8-oxoquinoline-7-carbaldehyde);nickel has a molecular weight of 673.31 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((5Z)-5-[(4-methoxyphenyl)hydrazinylidene]-8-oxoquinoline-7-carbaldehyde);nickel is sourced from PubChem (CID 11050655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).