1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene

C25H15F3N2O4 — CID 141365870

IUPAC1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cccc(-c2cc(-c3cccc([N+](=O)[O-])c3)cc(-c3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C25H15F3N2O4/c26-25(27,28)22-7-1-4-16(13-22)19-10-20(17-5-2-8-23(14-17)29(31)32)12-21(11-19)18-6-3-9-24(15-18)30(33)34/h1-15H
InChIKeyNCLFCKMRHWELND-UHFFFAOYSA-N
MW464.40 g/mol
LogP7.52
Rot. Bonds5

About 1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene

1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene (PubChem CID 141365870) has the molecular formula C25H15F3N2O4 and a molecular weight of 464.40 g/mol. Its IUPAC name is 1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
PubChem CID141365870
Molecular FormulaC25H15F3N2O4
Molecular Weight464.40 g/mol
Exact Mass464.10
IUPAC Name1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cccc(-c2cc(-c3cccc([N+](=O)[O-])c3)cc(-c3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C25H15F3N2O4/c26-25(27,28)22-7-1-4-16(13-22)19-10-20(17-5-2-8-23(14-17)29(31)32)12-21(11-19)18-6-3-9-24(15-18)30(33)34/h1-15H
InChIKeyNCLFCKMRHWELND-UHFFFAOYSA-N
XLogP7.52
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene
CID 141092980
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene
CID 134630334
6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515706
methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
CID 158456417
2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511686
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 3746802
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
5-(3-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 175523591

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene (CID 141365870) is 1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene is O=[N+]([O-])c1cccc(-c2cc(-c3cccc([N+](=O)[O-])c3)cc(-c3cccc(C(F)(F)F)c3)c2)c1.
What is the InChIKey of 1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene?
The InChIKey is NCLFCKMRHWELND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N2O4/c26-25(27,28)22-7-1-4-16(13-22)19-10-20(17-5-2-8-23(14-17)29(31)32)12-21(11-19)18-6-3-9-24(15-18)30(33)34/h1-15H.
What are the key properties of 1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene?
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene has a molecular weight of 464.40 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 141365870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).