4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate

C30H23BF4N4O2 — CID 12915377

IUPAC4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate
SMILESF[B-](F)(F)F.N/C(=N\[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H23N4O2.BF4/c31-30(25-16-18-27(19-17-25)34(35)36)32-33-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(33)24-14-8-3-9-15-24;2-1(3,4)5/h1-21H,(H2,31,32);/q+1;-1
InChIKeyMYSPHFFPEMXUQV-UHFFFAOYSA-N
MW558.34 g/mol
LogP7.35
Rot. Bonds6

About 4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate

4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate (PubChem CID 12915377) has the molecular formula C30H23BF4N4O2 and a molecular weight of 558.34 g/mol. Its IUPAC name is 4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate.

Molecular Properties

Compound Name4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate
PubChem CID12915377
Molecular FormulaC30H23BF4N4O2
Molecular Weight558.34 g/mol
Exact Mass558.19
IUPAC Name4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate
SMILESF[B-](F)(F)F.N/C(=N\[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H23N4O2.BF4/c31-30(25-16-18-27(19-17-25)34(35)36)32-33-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(33)24-14-8-3-9-15-24;2-1(3,4)5/h1-21H,(H2,31,32);/q+1;-1
InChIKeyMYSPHFFPEMXUQV-UHFFFAOYSA-N
XLogP7.35
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.34
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide
CID 12915376
N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate
CID 12915373
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(E)-2-phenylethenyl]benzenecarboximidamide
CID 88763345
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonylbenzenecarboximidamide
CID 23469557
1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate
CID 73183879
nitrobenzene;urea
CID 22364416
carbamic acid;nitrobenzene
CID 66874578
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate?
The IUPAC name of 4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate (CID 12915377) is 4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate.
What is the SMILES notation for 4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate?
The canonical SMILES for 4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate is F[B-](F)(F)F.N/C(=N\[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate?
The InChIKey is MYSPHFFPEMXUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N4O2.BF4/c31-30(25-16-18-27(19-17-25)34(35)36)32-33-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(33)24-14-8-3-9-15-24;2-1(3,4)5/h1-21H,(H2,31,32);/q+1;-1.
What are the key properties of 4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate?
4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate has a molecular weight of 558.34 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate is sourced from PubChem (CID 12915377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).