2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene

C26H14F6N2O4 — CID 141092980

IUPAC2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1ccc(-c2c(-c3cccc(C(F)(F)F)c3)ccc(C(F)(F)F)c2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H14F6N2O4/c27-25(28,29)18-5-1-3-16(13-18)21-11-12-22(26(30,31)32)24(17-4-2-6-20(14-17)34(37)38)23(21)15-7-9-19(10-8-15)33(35)36/h1-14H
InChIKeyAOBSLMWZAOXGLI-UHFFFAOYSA-N
MW532.40 g/mol
LogP8.54
Rot. Bonds5

About 2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene

2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene (PubChem CID 141092980) has the molecular formula C26H14F6N2O4 and a molecular weight of 532.40 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene
PubChem CID141092980
Molecular FormulaC26H14F6N2O4
Molecular Weight532.40 g/mol
Exact Mass532.09
IUPAC Name2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1ccc(-c2c(-c3cccc(C(F)(F)F)c3)ccc(C(F)(F)F)c2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H14F6N2O4/c27-25(28,29)18-5-1-3-16(13-18)21-11-12-22(26(30,31)32)24(17-4-2-6-20(14-17)34(37)38)23(21)15-7-9-19(10-8-15)33(35)36/h1-14H
InChIKeyAOBSLMWZAOXGLI-UHFFFAOYSA-N
XLogP8.54
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.40
LogP ≤ 58.54
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

1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene
CID 134630334
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
1,3-bis(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 57112029
1-tert-butyl-3-(4-nitrophenyl)benzene
CID 165476956
1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 3746802
4-(3-nitrophenyl)-8-(trifluoromethyl)quinoline
CID 174518716
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
CID 158456417
1,3,5-trichloro-2-[5-nitro-2-(trifluoromethyl)phenyl]benzene
CID 134630364
1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene
CID 119018937

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene (CID 141092980) is 2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene is O=[N+]([O-])c1ccc(-c2c(-c3cccc(C(F)(F)F)c3)ccc(C(F)(F)F)c2-c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene?
The InChIKey is AOBSLMWZAOXGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F6N2O4/c27-25(28,29)18-5-1-3-16(13-18)21-11-12-22(26(30,31)32)24(17-4-2-6-20(14-17)34(37)38)23(21)15-7-9-19(10-8-15)33(35)36/h1-14H.
What are the key properties of 2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene?
2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene has a molecular weight of 532.40 g/mol, XLogP of 8.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 141092980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).