(5-fluoro-2-hydroxyphenyl)-[(4-methylphenyl)methyl]azanide;tris(4-fluoro-2-[(4-methylphenyl)methylideneamino]phenol);zirconium

C56H49F4N4O4Zr- — CID 153430226

IUPAC(5-fluoro-2-hydroxyphenyl)-[(4-methylphenyl)methyl]azanide;tris(4-fluoro-2-[(4-methylphenyl)methylideneamino]phenol);zirconium
SMILESCc1ccc(/C=N/c2cc(F)ccc2O)cc1.Cc1ccc(/C=N\c2cc(F)ccc2O)cc1.Cc1ccc(/C=N\c2cc(F)ccc2O)cc1.Cc1ccc(C[N-]c2cc(F)ccc2O)cc1.[Zr]
InChIInChI=1S/C14H13FNO.3C14H12FNO.Zr/c4*1-10-2-4-11(5-3-10)9-16-13-8-12(15)6-7-14(13)17;/h2-8,17H,9H2,1H3;3*2-9,17H,1H3;/q-1;;;;/b;16-9+;2*16-9-;
InChIKeyOZJHFHFFBSXBKZ-ADWLVBFVSA-N
MW1009.25 g/mol
LogP14.81
Rot. Bonds9

About (5-fluoro-2-hydroxyphenyl)-[(4-methylphenyl)methyl]azanide;tris(4-fluoro-2-[(4-methylphenyl)methylideneamino]phenol);zirconium

(5-fluoro-2-hydroxyphenyl)-[(4-methylphenyl)methyl]azanide;tris(4-fluoro-2-[(4-methylphenyl)methylideneamino]phenol);zirconium (PubChem CID 153430226) has the molecular formula C56H49F4N4O4Zr- and a molecular weight of 1009.25 g/mol. Its IUPAC name is (5-fluoro-2-hydroxyphenyl)-[(4-methylphenyl)methyl]azanide;tris(4-fluoro-2-[(4-methylphenyl)methylideneamino]phenol);zirconium.

Molecular Properties

Compound Name(5-fluoro-2-hydroxyphenyl)-[(4-methylphenyl)methyl]azanide;tris(4-fluoro-2-[(4-methylphenyl)methylideneamino]phenol);zirconium
PubChem CID153430226
Molecular FormulaC56H49F4N4O4Zr-
Molecular Weight1009.25 g/mol
Exact Mass1007.27
IUPAC Name(5-fluoro-2-hydroxyphenyl)-[(4-methylphenyl)methyl]azanide;tris(4-fluoro-2-[(4-methylphenyl)methylideneamino]phenol);zirconium
SMILESCc1ccc(/C=N/c2cc(F)ccc2O)cc1.Cc1ccc(/C=N\c2cc(F)ccc2O)cc1.Cc1ccc(/C=N\c2cc(F)ccc2O)cc1.Cc1ccc(C[N-]c2cc(F)ccc2O)cc1.[Zr]
InChIInChI=1S/C14H13FNO.3C14H12FNO.Zr/c4*1-10-2-4-11(5-3-10)9-16-13-8-12(15)6-7-14(13)17;/h2-8,17H,9H2,1H3;3*2-9,17H,1H3;/q-1;;;;/b;16-9+;2*16-9-;
InChIKeyOZJHFHFFBSXBKZ-ADWLVBFVSA-N
XLogP14.81
TPSA132.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.25
LogP ≤ 514.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-hydroxyphenyl)-[(4-methylphenyl)methyl]azanide;tris(4-fluoro-2-[(4-methylphenyl)methylideneamino]phenol);zirconium?
The IUPAC name of (5-fluoro-2-hydroxyphenyl)-[(4-methylphenyl)methyl]azanide;tris(4-fluoro-2-[(4-methylphenyl)methylideneamino]phenol);zirconium (CID 153430226) is (5-fluoro-2-hydroxyphenyl)-[(4-methylphenyl)methyl]azanide;tris(4-fluoro-2-[(4-methylphenyl)methylideneamino]phenol);zirconium.
What is the SMILES notation for (5-fluoro-2-hydroxyphenyl)-[(4-methylphenyl)methyl]azanide;tris(4-fluoro-2-[(4-methylphenyl)methylideneamino]phenol);zirconium?
The canonical SMILES for (5-fluoro-2-hydroxyphenyl)-[(4-methylphenyl)methyl]azanide;tris(4-fluoro-2-[(4-methylphenyl)methylideneamino]phenol);zirconium is Cc1ccc(/C=N/c2cc(F)ccc2O)cc1.Cc1ccc(/C=N\c2cc(F)ccc2O)cc1.Cc1ccc(/C=N\c2cc(F)ccc2O)cc1.Cc1ccc(C[N-]c2cc(F)ccc2O)cc1.[Zr].
What is the InChIKey of (5-fluoro-2-hydroxyphenyl)-[(4-methylphenyl)methyl]azanide;tris(4-fluoro-2-[(4-methylphenyl)methylideneamino]phenol);zirconium?
The InChIKey is OZJHFHFFBSXBKZ-ADWLVBFVSA-N. The full InChI is InChI=1S/C14H13FNO.3C14H12FNO.Zr/c4*1-10-2-4-11(5-3-10)9-16-13-8-12(15)6-7-14(13)17;/h2-8,17H,9H2,1H3;3*2-9,17H,1H3;/q-1;;;;/b;16-9+;2*16-9-;.
What are the key properties of (5-fluoro-2-hydroxyphenyl)-[(4-methylphenyl)methyl]azanide;tris(4-fluoro-2-[(4-methylphenyl)methylideneamino]phenol);zirconium?
(5-fluoro-2-hydroxyphenyl)-[(4-methylphenyl)methyl]azanide;tris(4-fluoro-2-[(4-methylphenyl)methylideneamino]phenol);zirconium has a molecular weight of 1009.25 g/mol, XLogP of 14.81, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-hydroxyphenyl)-[(4-methylphenyl)methyl]azanide;tris(4-fluoro-2-[(4-methylphenyl)methylideneamino]phenol);zirconium is sourced from PubChem (CID 153430226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).