1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]-4-(4-nitrophenoxy)benzene

C27H16F6N2O6 — CID 2736051

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]-4-(4-nitrophenoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H16F6N2O6/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)40-23-13-5-19(6-14-23)34(36)37)18-3-11-22(12-4-18)41-24-15-7-20(8-16-24)35(38)39/h1-16H
InChIKeyFPVZDEONRNIEEJ-UHFFFAOYSA-N
MW578.42 g/mol
LogP8.50
Rot. Bonds8

About 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]-4-(4-nitrophenoxy)benzene

1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]-4-(4-nitrophenoxy)benzene (PubChem CID 2736051) has the molecular formula C27H16F6N2O6 and a molecular weight of 578.42 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]-4-(4-nitrophenoxy)benzene.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]-4-(4-nitrophenoxy)benzene
PubChem CID2736051
Molecular FormulaC27H16F6N2O6
Molecular Weight578.42 g/mol
Exact Mass578.09
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]-4-(4-nitrophenoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H16F6N2O6/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)40-23-13-5-19(6-14-23)34(36)37)18-3-11-22(12-4-18)41-24-15-7-20(8-16-24)35(38)39/h1-16H
InChIKeyFPVZDEONRNIEEJ-UHFFFAOYSA-N
XLogP8.50
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.42
LogP ≤ 58.50
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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Related Compounds

4,4'-(Isopropylidenebis(4,1-phenyleneoxy))dianiline
CID 83119
Benzenamine, 4,4'-[[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis(4,1-phenyleneoxy)]bis-
CID 94652
Benzene, 1,1'-(1-methylethylidene)bis[4-(4-nitrophenoxy)-
CID 88635
4,4'-(1,1'-Biphenyl-4,4'-diyldioxy)dianiline
CID 632695
4-(4-Nitrophenoxy)-1,1'-biphenyl
CID 240864
2,2'-Bis[4-(3-aminophenoxy)phenyl]hexafluoropropane
CID 1820695
1-Tert-butyl-4-(4-nitrophenoxy)benzene
CID 3783522
Benzene, 1-((2-(4-nitrophenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067149
4,4'-[[1,1'-Biphenyl]-4,4'-diylbis(oxy)]bis[3-(trifluoromethyl)aniline]
CID 19805072
4,4'-((1,1'-Biphenyl)-2,2'-diylbis(oxy))bis(3-(trifluoromethyl)aniline)
CID 101732427
1-(4-Nitrophenoxy)-4-{1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl}benzene
CID 3090038
9,9-Bis[4-(4-nitrophenoxy)phenyl]fluorene
CID 617334

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]-4-(4-nitrophenoxy)benzene?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]-4-(4-nitrophenoxy)benzene (CID 2736051) is 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]-4-(4-nitrophenoxy)benzene.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]-4-(4-nitrophenoxy)benzene?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]-4-(4-nitrophenoxy)benzene is O=[N+]([O-])c1ccc(Oc2ccc(C(c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]-4-(4-nitrophenoxy)benzene?
The InChIKey is FPVZDEONRNIEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F6N2O6/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)40-23-13-5-19(6-14-23)34(36)37)18-3-11-22(12-4-18)41-24-15-7-20(8-16-24)35(38)39/h1-16H.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]-4-(4-nitrophenoxy)benzene?
1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]-4-(4-nitrophenoxy)benzene has a molecular weight of 578.42 g/mol, XLogP of 8.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]-4-(4-nitrophenoxy)benzene is sourced from PubChem (CID 2736051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).