2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-3-phenylpyridine

C37H21F6N3O6 — CID 141068094

IUPAC2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-3-phenylpyridine
SMILESO=[N+]([O-])c1ccc(Oc2ccc(-c3ccc(-c4ccccc4)c(-c4ccc(Oc5ccc([N+](=O)[O-])cc5C(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C37H21F6N3O6/c38-36(39,40)30-20-25(45(47)48)10-18-33(30)51-27-12-6-23(7-13-27)32-17-16-29(22-4-2-1-3-5-22)35(44-32)24-8-14-28(15-9-24)52-34-19-11-26(46(49)50)21-31(34)37(41,42)43/h1-21H
InChIKeyTXYOLIGFWXPORT-UHFFFAOYSA-N
MW717.58 g/mol
LogP11.52
Rot. Bonds9

About 2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-3-phenylpyridine

2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-3-phenylpyridine (PubChem CID 141068094) has the molecular formula C37H21F6N3O6 and a molecular weight of 717.58 g/mol. Its IUPAC name is 2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-3-phenylpyridine.

Molecular Properties

Compound Name2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-3-phenylpyridine
PubChem CID141068094
Molecular FormulaC37H21F6N3O6
Molecular Weight717.58 g/mol
Exact Mass717.13
IUPAC Name2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-3-phenylpyridine
SMILESO=[N+]([O-])c1ccc(Oc2ccc(-c3ccc(-c4ccccc4)c(-c4ccc(Oc5ccc([N+](=O)[O-])cc5C(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C37H21F6N3O6/c38-36(39,40)30-20-25(45(47)48)10-18-33(30)51-27-12-6-23(7-13-27)32-17-16-29(22-4-2-1-3-5-22)35(44-32)24-8-14-28(15-9-24)52-34-19-11-26(46(49)50)21-31(34)37(41,42)43/h1-21H
InChIKeyTXYOLIGFWXPORT-UHFFFAOYSA-N
XLogP11.52
TPSA117.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.58
LogP ≤ 511.52
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 2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-3-phenylpyridine?
The IUPAC name of 2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-3-phenylpyridine (CID 141068094) is 2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-3-phenylpyridine.
What is the SMILES notation for 2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-3-phenylpyridine?
The canonical SMILES for 2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-3-phenylpyridine is O=[N+]([O-])c1ccc(Oc2ccc(-c3ccc(-c4ccccc4)c(-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]-3-phenylpyridine?
The InChIKey is TXYOLIGFWXPORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21F6N3O6/c38-36(39,40)30-20-25(45(47)48)10-18-33(30)51-27-12-6-23(7-13-27)32-17-16-29(22-4-2-1-3-5-22)35(44-32)24-8-14-28(15-9-24)52-34-19-11-26(46(49)50)21-31(34)37(41,42)43/h1-21H.
What are the key properties of 2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-3-phenylpyridine?
2,6-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-3-phenylpyridine has a molecular weight of 717.58 g/mol, XLogP of 11.52, 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]-3-phenylpyridine is sourced from PubChem (CID 141068094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).