4-(4-fluorophenyl)-2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine

C37H20F7N3O6 — CID 141068097

IUPAC4-(4-fluorophenyl)-2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine
SMILESO=[N+]([O-])c1ccc(Oc2ccc(-c3cc(-c4ccc(F)cc4)cc(-c4ccc(Oc5ccc([N+](=O)[O-])cc5C(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C37H20F7N3O6/c38-25-7-1-21(2-8-25)24-17-32(22-3-11-28(12-4-22)52-34-15-9-26(46(48)49)19-30(34)36(39,40)41)45-33(18-24)23-5-13-29(14-6-23)53-35-16-10-27(47(50)51)20-31(35)37(42,43)44/h1-20H
InChIKeyYNAZGYFCGPUSRD-UHFFFAOYSA-N
MW735.57 g/mol
LogP11.66
Rot. Bonds9

About 4-(4-fluorophenyl)-2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine

4-(4-fluorophenyl)-2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine (PubChem CID 141068097) has the molecular formula C37H20F7N3O6 and a molecular weight of 735.57 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine
PubChem CID141068097
Molecular FormulaC37H20F7N3O6
Molecular Weight735.57 g/mol
Exact Mass735.12
IUPAC Name4-(4-fluorophenyl)-2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine
SMILESO=[N+]([O-])c1ccc(Oc2ccc(-c3cc(-c4ccc(F)cc4)cc(-c4ccc(Oc5ccc([N+](=O)[O-])cc5C(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C37H20F7N3O6/c38-25-7-1-21(2-8-25)24-17-32(22-3-11-28(12-4-22)52-34-15-9-26(46(48)49)19-30(34)36(39,40)41)45-33(18-24)23-5-13-29(14-6-23)53-35-16-10-27(47(50)51)20-31(35)37(42,43)44/h1-20H
InChIKeyYNAZGYFCGPUSRD-UHFFFAOYSA-N
XLogP11.66
TPSA117.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.57
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 4-(4-fluorophenyl)-2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine?
The IUPAC name of 4-(4-fluorophenyl)-2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine (CID 141068097) is 4-(4-fluorophenyl)-2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine.
What is the SMILES notation for 4-(4-fluorophenyl)-2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine?
The canonical SMILES for 4-(4-fluorophenyl)-2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine is O=[N+]([O-])c1ccc(Oc2ccc(-c3cc(-c4ccc(F)cc4)cc(-c4ccc(Oc5ccc([N+](=O)[O-])cc5C(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-fluorophenyl)-2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine?
The InChIKey is YNAZGYFCGPUSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20F7N3O6/c38-25-7-1-21(2-8-25)24-17-32(22-3-11-28(12-4-22)52-34-15-9-26(46(48)49)19-30(34)36(39,40)41)45-33(18-24)23-5-13-29(14-6-23)53-35-16-10-27(47(50)51)20-31(35)37(42,43)44/h1-20H.
What are the key properties of 4-(4-fluorophenyl)-2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine?
4-(4-fluorophenyl)-2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine has a molecular weight of 735.57 g/mol, XLogP of 11.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine is sourced from PubChem (CID 141068097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).