bis((NE,1Z)-2-hydroxy-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);iron(2+)

C38H28FeN6O4 — CID 139161500

IUPACbis((NE,1Z)-2-hydroxy-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);iron(2+)
SMILES[Fe+2].[O-]/C(=N\N=C(/c1ccccc1)c1ccccn1)c1ccccc1O.[O-]/C(=N\N=C(/c1ccccc1)c1ccccn1)c1ccccc1O
InChIInChI=1S/2C19H15N3O2.Fe/c2*23-17-12-5-4-10-15(17)19(24)22-21-18(14-8-2-1-3-9-14)16-11-6-7-13-20-16;/h2*1-13,23H,(H,22,24);/q;;+2/p-2/b2*21-18+;
InChIKeyBFKPKZDEUUYAOD-SJZRJVDOSA-L
MW688.53 g/mol
LogP4.69
Rot. Bonds8

About bis((NE,1Z)-2-hydroxy-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);iron(2+)

bis((NE,1Z)-2-hydroxy-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);iron(2+) (PubChem CID 139161500) has the molecular formula C38H28FeN6O4 and a molecular weight of 688.53 g/mol. Its IUPAC name is bis((NE,1Z)-2-hydroxy-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);iron(2+).

Molecular Properties

Compound Namebis((NE,1Z)-2-hydroxy-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);iron(2+)
PubChem CID139161500
Molecular FormulaC38H28FeN6O4
Molecular Weight688.53 g/mol
Exact Mass688.15
IUPAC Namebis((NE,1Z)-2-hydroxy-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);iron(2+)
SMILES[Fe+2].[O-]/C(=N\N=C(/c1ccccc1)c1ccccn1)c1ccccc1O.[O-]/C(=N\N=C(/c1ccccc1)c1ccccn1)c1ccccc1O
InChIInChI=1S/2C19H15N3O2.Fe/c2*23-17-12-5-4-10-15(17)19(24)22-21-18(14-8-2-1-3-9-14)16-11-6-7-13-20-16;/h2*1-13,23H,(H,22,24);/q;;+2/p-2/b2*21-18+;
InChIKeyBFKPKZDEUUYAOD-SJZRJVDOSA-L
XLogP4.69
TPSA161.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.53
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-Phenyl-6-pyridin-4-yl-2-pyridinyl)phenol
CID 46861757
3-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 46887284
4-[6-(4-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091044
4-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 136086715
2-[[3-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 44532524
3-[6-(3-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 122179982
2-[6-(3-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 137091036
4-[6-(4-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 137091039
2-[6-(3-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091041
3-(2-Phenyl-6-pyridin-2-yl-4-pyridinyl)phenol
CID 46887245
3-(2-Phenyl-6-pyridin-3-yl-4-pyridinyl)phenol
CID 46887246
Beryllium;2-pyridin-2-ylphenolate
CID 100943966

Frequently Asked Questions

What is the IUPAC name of bis((NE,1Z)-2-hydroxy-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);iron(2+)?
The IUPAC name of bis((NE,1Z)-2-hydroxy-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);iron(2+) (CID 139161500) is bis((NE,1Z)-2-hydroxy-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);iron(2+).
What is the SMILES notation for bis((NE,1Z)-2-hydroxy-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);iron(2+)?
The canonical SMILES for bis((NE,1Z)-2-hydroxy-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);iron(2+) is [Fe+2].[O-]/C(=N\N=C(/c1ccccc1)c1ccccn1)c1ccccc1O.[O-]/C(=N\N=C(/c1ccccc1)c1ccccn1)c1ccccc1O.
What is the InChIKey of bis((NE,1Z)-2-hydroxy-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);iron(2+)?
The InChIKey is BFKPKZDEUUYAOD-SJZRJVDOSA-L. The full InChI is InChI=1S/2C19H15N3O2.Fe/c2*23-17-12-5-4-10-15(17)19(24)22-21-18(14-8-2-1-3-9-14)16-11-6-7-13-20-16;/h2*1-13,23H,(H,22,24);/q;;+2/p-2/b2*21-18+;.
What are the key properties of bis((NE,1Z)-2-hydroxy-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);iron(2+)?
bis((NE,1Z)-2-hydroxy-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);iron(2+) has a molecular weight of 688.53 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((NE,1Z)-2-hydroxy-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);iron(2+) is sourced from PubChem (CID 139161500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).