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

C26H14F6N2O6 — CID 2798953

IUPAC2-nitro-1-[4-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H14F6N2O6/c27-25(28,29)17-5-11-23(21(13-17)33(35)36)39-19-7-1-15(2-8-19)16-3-9-20(10-4-16)40-24-12-6-18(26(30,31)32)14-22(24)34(37)38/h1-14H
InChIKeyNALZTKJVOPWHKL-UHFFFAOYSA-N
MW564.39 g/mol
LogP8.79
Rot. Bonds7

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

2-nitro-1-[4-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(trifluoromethyl)benzene (PubChem CID 2798953) has the molecular formula C26H14F6N2O6 and a molecular weight of 564.39 g/mol. Its IUPAC name is 2-nitro-1-[4-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-nitro-1-[4-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(trifluoromethyl)benzene
PubChem CID2798953
Molecular FormulaC26H14F6N2O6
Molecular Weight564.39 g/mol
Exact Mass564.08
IUPAC Name2-nitro-1-[4-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H14F6N2O6/c27-25(28,29)17-5-11-23(21(13-17)33(35)36)39-19-7-1-15(2-8-19)16-3-9-20(10-4-16)40-24-12-6-18(26(30,31)32)14-22(24)34(37)38/h1-14H
InChIKeyNALZTKJVOPWHKL-UHFFFAOYSA-N
XLogP8.79
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.39
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(trifluoromethyl)benzene?
The IUPAC name of 2-nitro-1-[4-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(trifluoromethyl)benzene (CID 2798953) is 2-nitro-1-[4-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-nitro-1-[4-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-nitro-1-[4-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-nitro-1-[4-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(trifluoromethyl)benzene?
The InChIKey is NALZTKJVOPWHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F6N2O6/c27-25(28,29)17-5-11-23(21(13-17)33(35)36)39-19-7-1-15(2-8-19)16-3-9-20(10-4-16)40-24-12-6-18(26(30,31)32)14-22(24)34(37)38/h1-14H.
What are the key properties of 2-nitro-1-[4-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(trifluoromethyl)benzene?
2-nitro-1-[4-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(trifluoromethyl)benzene has a molecular weight of 564.39 g/mol, XLogP of 8.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-[4-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2798953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).