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

C26H14F6N2O5 — CID 23344647

IUPAC4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H14F6N2O5/c27-25(28,29)17-5-1-15(2-6-17)21-13-19(33(35)36)9-11-23(21)39-24-12-10-20(34(37)38)14-22(24)16-3-7-18(8-4-16)26(30,31)32/h1-14H
InChIKeyWVQUVBRUGXMXKP-UHFFFAOYSA-N
MW548.40 g/mol
LogP8.67
Rot. Bonds6

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

4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 23344647) has the molecular formula C26H14F6N2O5 and a molecular weight of 548.40 g/mol. Its IUPAC name is 4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
PubChem CID23344647
Molecular FormulaC26H14F6N2O5
Molecular Weight548.40 g/mol
Exact Mass548.08
IUPAC Name4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H14F6N2O5/c27-25(28,29)17-5-1-15(2-6-17)21-13-19(33(35)36)9-11-23(21)39-24-12-10-20(34(37)38)14-22(24)16-3-7-18(8-4-16)26(30,31)32/h1-14H
InChIKeyWVQUVBRUGXMXKP-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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Related Compounds

methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630374
2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene
CID 134093629
4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene
CID 134630334
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene
CID 21120226
2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 88626960
1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene
CID 11474942
4-chloro-5-[2-[2-iodo-4-(trifluoromethyl)phenoxy]-5-nitrophenyl]-1-methylpyridin-2-one
CID 118137772
1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 67485659
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene (CID 23344647) is 4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene is O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is WVQUVBRUGXMXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F6N2O5/c27-25(28,29)17-5-1-15(2-6-17)21-13-19(33(35)36)9-11-23(21)39-24-12-10-20(34(37)38)14-22(24)16-3-7-18(8-4-16)26(30,31)32/h1-14H.
What are the key properties of 4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene?
4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(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 4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 23344647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).