1-(4-nitrophenoxy)-4-[2,2,2-trifluoro-1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl]benzene

C32H21F3N2O6 — CID 86173552

IUPAC1-(4-nitrophenoxy)-4-[2,2,2-trifluoro-1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl]benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(c3ccccc3)(c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H21F3N2O6/c33-32(34,35)31(22-4-2-1-3-5-22,23-6-14-27(15-7-23)42-29-18-10-25(11-19-29)36(38)39)24-8-16-28(17-9-24)43-30-20-12-26(13-21-30)37(40)41/h1-21H
InChIKeyCXJFAVZUPFRGDR-UHFFFAOYSA-N
MW586.52 g/mol
LogP8.98
Rot. Bonds9

About 1-(4-nitrophenoxy)-4-[2,2,2-trifluoro-1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl]benzene

1-(4-nitrophenoxy)-4-[2,2,2-trifluoro-1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl]benzene (PubChem CID 86173552) has the molecular formula C32H21F3N2O6 and a molecular weight of 586.52 g/mol. Its IUPAC name is 1-(4-nitrophenoxy)-4-[2,2,2-trifluoro-1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl]benzene.

Molecular Properties

Compound Name1-(4-nitrophenoxy)-4-[2,2,2-trifluoro-1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl]benzene
PubChem CID86173552
Molecular FormulaC32H21F3N2O6
Molecular Weight586.52 g/mol
Exact Mass586.14
IUPAC Name1-(4-nitrophenoxy)-4-[2,2,2-trifluoro-1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl]benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(c3ccccc3)(c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H21F3N2O6/c33-32(34,35)31(22-4-2-1-3-5-22,23-6-14-27(15-7-23)42-29-18-10-25(11-19-29)36(38)39)24-8-16-28(17-9-24)43-30-20-12-26(13-21-30)37(40)41/h1-21H
InChIKeyCXJFAVZUPFRGDR-UHFFFAOYSA-N
XLogP8.98
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.52
LogP ≤ 58.98
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenoxy)-4-[2,2,2-trifluoro-1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl]benzene?
The IUPAC name of 1-(4-nitrophenoxy)-4-[2,2,2-trifluoro-1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl]benzene (CID 86173552) is 1-(4-nitrophenoxy)-4-[2,2,2-trifluoro-1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl]benzene.
What is the SMILES notation for 1-(4-nitrophenoxy)-4-[2,2,2-trifluoro-1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl]benzene?
The canonical SMILES for 1-(4-nitrophenoxy)-4-[2,2,2-trifluoro-1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl]benzene is O=[N+]([O-])c1ccc(Oc2ccc(C(c3ccccc3)(c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(4-nitrophenoxy)-4-[2,2,2-trifluoro-1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl]benzene?
The InChIKey is CXJFAVZUPFRGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F3N2O6/c33-32(34,35)31(22-4-2-1-3-5-22,23-6-14-27(15-7-23)42-29-18-10-25(11-19-29)36(38)39)24-8-16-28(17-9-24)43-30-20-12-26(13-21-30)37(40)41/h1-21H.
What are the key properties of 1-(4-nitrophenoxy)-4-[2,2,2-trifluoro-1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl]benzene?
1-(4-nitrophenoxy)-4-[2,2,2-trifluoro-1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl]benzene has a molecular weight of 586.52 g/mol, XLogP of 8.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenoxy)-4-[2,2,2-trifluoro-1-[4-(4-nitrophenoxy)phenyl]-1-phenylethyl]benzene is sourced from PubChem (CID 86173552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).