bis(2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methyl-5-(4-methylphenyl)imidazole);iron;hydrate

C36H30F8FeN4O — CID 161298207

IUPACbis(2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methyl-5-(4-methylphenyl)imidazole);iron;hydrate
SMILESCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3F)n2C)cc1.Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3F)n2C)cc1.O.[Fe]
InChIInChI=1S/2C18H14F4N2.Fe.H2O/c2*1-11-3-5-12(6-4-11)16-10-23-17(24(16)2)14-8-7-13(9-15(14)19)18(20,21)22;;/h2*3-10H,1-2H3;;1H2
InChIKeyZCFWHNHVDCXDNB-UHFFFAOYSA-N
MW742.49 g/mol
LogP9.61
Rot. Bonds4

About bis(2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methyl-5-(4-methylphenyl)imidazole);iron;hydrate

bis(2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methyl-5-(4-methylphenyl)imidazole);iron;hydrate (PubChem CID 161298207) has the molecular formula C36H30F8FeN4O and a molecular weight of 742.49 g/mol. Its IUPAC name is bis(2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methyl-5-(4-methylphenyl)imidazole);iron;hydrate.

Molecular Properties

Compound Namebis(2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methyl-5-(4-methylphenyl)imidazole);iron;hydrate
PubChem CID161298207
Molecular FormulaC36H30F8FeN4O
Molecular Weight742.49 g/mol
Exact Mass742.16
IUPAC Namebis(2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methyl-5-(4-methylphenyl)imidazole);iron;hydrate
SMILESCc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3F)n2C)cc1.Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3F)n2C)cc1.O.[Fe]
InChIInChI=1S/2C18H14F4N2.Fe.H2O/c2*1-11-3-5-12(6-4-11)16-10-23-17(24(16)2)14-8-7-13(9-15(14)19)18(20,21)22;;/h2*3-10H,1-2H3;;1H2
InChIKeyZCFWHNHVDCXDNB-UHFFFAOYSA-N
XLogP9.61
TPSA67.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.49
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methyl-5-(4-methylphenyl)imidazole);iron;hydrate?
The IUPAC name of bis(2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methyl-5-(4-methylphenyl)imidazole);iron;hydrate (CID 161298207) is bis(2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methyl-5-(4-methylphenyl)imidazole);iron;hydrate.
What is the SMILES notation for bis(2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methyl-5-(4-methylphenyl)imidazole);iron;hydrate?
The canonical SMILES for bis(2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methyl-5-(4-methylphenyl)imidazole);iron;hydrate is Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3F)n2C)cc1.Cc1ccc(-c2cnc(-c3ccc(C(F)(F)F)cc3F)n2C)cc1.O.[Fe].
What is the InChIKey of bis(2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methyl-5-(4-methylphenyl)imidazole);iron;hydrate?
The InChIKey is ZCFWHNHVDCXDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14F4N2.Fe.H2O/c2*1-11-3-5-12(6-4-11)16-10-23-17(24(16)2)14-8-7-13(9-15(14)19)18(20,21)22;;/h2*3-10H,1-2H3;;1H2.
What are the key properties of bis(2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methyl-5-(4-methylphenyl)imidazole);iron;hydrate?
bis(2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methyl-5-(4-methylphenyl)imidazole);iron;hydrate has a molecular weight of 742.49 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methyl-5-(4-methylphenyl)imidazole);iron;hydrate is sourced from PubChem (CID 161298207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).