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

C38H20F9N3O6 — CID 134822611

IUPAC2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridine
SMILESO=[N+]([O-])c1ccc(Oc2ccc(-c3cc(-c4ccc(C(F)(F)F)cc4)cc(-c4ccc(Oc5ccc([N+](=O)[O-])cc5C(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C38H20F9N3O6/c39-36(40,41)25-7-1-21(2-8-25)24-17-32(22-3-11-28(12-4-22)55-34-15-9-26(49(51)52)19-30(34)37(42,43)44)48-33(18-24)23-5-13-29(14-6-23)56-35-16-10-27(50(53)54)20-31(35)38(45,46)47/h1-20H
InChIKeyBVLORFDFXJPKHW-UHFFFAOYSA-N
MW785.58 g/mol
LogP12.54
Rot. Bonds9

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

2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridine (PubChem CID 134822611) has the molecular formula C38H20F9N3O6 and a molecular weight of 785.58 g/mol. Its IUPAC name is 2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridine
PubChem CID134822611
Molecular FormulaC38H20F9N3O6
Molecular Weight785.58 g/mol
Exact Mass785.12
IUPAC Name2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridine
SMILESO=[N+]([O-])c1ccc(Oc2ccc(-c3cc(-c4ccc(C(F)(F)F)cc4)cc(-c4ccc(Oc5ccc([N+](=O)[O-])cc5C(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C38H20F9N3O6/c39-36(40,41)25-7-1-21(2-8-25)24-17-32(22-3-11-28(12-4-22)55-34-15-9-26(49(51)52)19-30(34)37(42,43)44)48-33(18-24)23-5-13-29(14-6-23)56-35-16-10-27(50(53)54)20-31(35)38(45,46)47/h1-20H
InChIKeyBVLORFDFXJPKHW-UHFFFAOYSA-N
XLogP12.54
TPSA117.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.58
LogP ≤ 512.54
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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Related Compounds

4-(4-Trifluoromethylphenyl)-2,6-bis[4-(4-amino-2-trifluoromethylphenoxy)phenyl]pyridine
CID 134822603
4-(2,5-Dimethoxyphenyl)-2-(3-nitrophenyl)-6-phenylpyridine
CID 304795
2-(4-Methoxyphenyl)-6-(4-nitrophenyl)-4-(trifluoromethyl)pyridine
CID 71528362
2,6-Bis(4-(4-aminophenoxy)phenyl)-4-phenyl pyridine
CID 91375658
2,6-Bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-phenylpyridine
CID 141068090
4-[4-[6-[4-[4-Amino-2-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline
CID 141068092
2,6-Bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-3-phenylpyridine
CID 141068094
2,3-Bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine
CID 141068095
4-(4-Fluorophenyl)-2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine
CID 141068097
4-[4-[6-[4-[4-Amino-2-(trifluoromethyl)phenoxy]phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline
CID 141068098
4-[2-(2,4-Difluorophenoxy)-5-nitrophenyl]-2,6-dimethylpyridine
CID 163214185
4-[2-(4-Fluorophenoxy)-5-nitrophenyl]-2,6-dimethylpyridine
CID 163214218

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of 2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridine (CID 134822611) is 2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for 2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for 2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridine is O=[N+]([O-])c1ccc(Oc2ccc(-c3cc(-c4ccc(C(F)(F)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 2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridine?
The InChIKey is BVLORFDFXJPKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20F9N3O6/c39-36(40,41)25-7-1-21(2-8-25)24-17-32(22-3-11-28(12-4-22)55-34-15-9-26(49(51)52)19-30(34)37(42,43)44)48-33(18-24)23-5-13-29(14-6-23)56-35-16-10-27(50(53)54)20-31(35)38(45,46)47/h1-20H.
What are the key properties of 2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridine?
2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridine has a molecular weight of 785.58 g/mol, XLogP of 12.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 134822611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).