1-[4-nitro-3-(trifluoromethyl)phenyl]-2,5-diphenylpyrrole

C23H15F3N2O2 — CID 154926495

IUPAC1-[4-nitro-3-(trifluoromethyl)phenyl]-2,5-diphenylpyrrole
SMILESO=[N+]([O-])c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C23H15F3N2O2/c24-23(25,26)19-15-18(11-12-22(19)28(29)30)27-20(16-7-3-1-4-8-16)13-14-21(27)17-9-5-2-6-10-17/h1-15H
InChIKeyYLXGHQAUMTWYBF-UHFFFAOYSA-N
MW408.38 g/mol
LogP6.74
Rot. Bonds4

About 1-[4-nitro-3-(trifluoromethyl)phenyl]-2,5-diphenylpyrrole

1-[4-nitro-3-(trifluoromethyl)phenyl]-2,5-diphenylpyrrole (PubChem CID 154926495) has the molecular formula C23H15F3N2O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is 1-[4-nitro-3-(trifluoromethyl)phenyl]-2,5-diphenylpyrrole.

Molecular Properties

Compound Name1-[4-nitro-3-(trifluoromethyl)phenyl]-2,5-diphenylpyrrole
PubChem CID154926495
Molecular FormulaC23H15F3N2O2
Molecular Weight408.38 g/mol
Exact Mass408.11
IUPAC Name1-[4-nitro-3-(trifluoromethyl)phenyl]-2,5-diphenylpyrrole
SMILESO=[N+]([O-])c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C23H15F3N2O2/c24-23(25,26)19-15-18(11-12-22(19)28(29)30)27-20(16-7-3-1-4-8-16)13-14-21(27)17-9-5-2-6-10-17/h1-15H
InChIKeyYLXGHQAUMTWYBF-UHFFFAOYSA-N
XLogP6.74
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.38
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[(E)-2-(3-nitrophenyl)vinyl]quinoline
CID 5376617
9-ethyl-3-nitro-9H-carbazole
CID 66573
1H-Indole, 1-(4-fluorophenyl)-5-nitro-3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)-
CID 3065055
9H-Carbazole, 9-methyl-3-nitro-
CID 148931
9H-Carbazole, 3-nitro-9-nitroso-
CID 79363
3-nitro-9-isopropyl-9H-carbazole
CID 617471
5-Nitro-2-phenyl-1H-indole
CID 280309
9-Methyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazole
CID 738183
2-Nitroacridine
CID 298500
1-methyl-5-nitro-2-phenyl-1H-indole
CID 3399276
9-(2-Nitrophenyl)carbazole
CID 223059
1-(4-Nitro-phenyl)-2,4,6-triphenyl-pyridinium
CID 24746883

Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-3-(trifluoromethyl)phenyl]-2,5-diphenylpyrrole?
The IUPAC name of 1-[4-nitro-3-(trifluoromethyl)phenyl]-2,5-diphenylpyrrole (CID 154926495) is 1-[4-nitro-3-(trifluoromethyl)phenyl]-2,5-diphenylpyrrole.
What is the SMILES notation for 1-[4-nitro-3-(trifluoromethyl)phenyl]-2,5-diphenylpyrrole?
The canonical SMILES for 1-[4-nitro-3-(trifluoromethyl)phenyl]-2,5-diphenylpyrrole is O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-nitro-3-(trifluoromethyl)phenyl]-2,5-diphenylpyrrole?
The InChIKey is YLXGHQAUMTWYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O2/c24-23(25,26)19-15-18(11-12-22(19)28(29)30)27-20(16-7-3-1-4-8-16)13-14-21(27)17-9-5-2-6-10-17/h1-15H.
What are the key properties of 1-[4-nitro-3-(trifluoromethyl)phenyl]-2,5-diphenylpyrrole?
1-[4-nitro-3-(trifluoromethyl)phenyl]-2,5-diphenylpyrrole has a molecular weight of 408.38 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-3-(trifluoromethyl)phenyl]-2,5-diphenylpyrrole is sourced from PubChem (CID 154926495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).