2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene

C26H14F6N2O5 — CID 86735504

IUPAC2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cc(-c2ccccc2C(F)(F)F)ccc1Oc1ccc(-c2ccccc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C26H14F6N2O5/c27-25(28,29)19-7-3-1-5-17(19)15-9-11-23(21(13-15)33(35)36)39-24-12-10-16(14-22(24)34(37)38)18-6-2-4-8-20(18)26(30,31)32/h1-14H
InChIKeyMEJKIXHQGQRKHG-UHFFFAOYSA-N
MW548.40 g/mol
LogP8.67
Rot. Bonds6

About 2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene

2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene (PubChem CID 86735504) has the molecular formula C26H14F6N2O5 and a molecular weight of 548.40 g/mol. Its IUPAC name is 2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene
PubChem CID86735504
Molecular FormulaC26H14F6N2O5
Molecular Weight548.40 g/mol
Exact Mass548.08
IUPAC Name2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cc(-c2ccccc2C(F)(F)F)ccc1Oc1ccc(-c2ccccc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C26H14F6N2O5/c27-25(28,29)19-7-3-1-5-17(19)15-9-11-23(21(13-15)33(35)36)39-24-12-10-16(14-22(24)34(37)38)18-6-2-4-8-20(18)26(30,31)32/h1-14H
InChIKeyMEJKIXHQGQRKHG-UHFFFAOYSA-N
XLogP8.67
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.40
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene (CID 86735504) is 2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene is O=[N+]([O-])c1cc(-c2ccccc2C(F)(F)F)ccc1Oc1ccc(-c2ccccc2C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene?
The InChIKey is MEJKIXHQGQRKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F6N2O5/c27-25(28,29)19-7-3-1-5-17(19)15-9-11-23(21(13-15)33(35)36)39-24-12-10-16(14-22(24)34(37)38)18-6-2-4-8-20(18)26(30,31)32/h1-14H.
What are the key properties of 2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene?
2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene has a molecular weight of 548.40 g/mol, XLogP of 8.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 86735504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).