1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate

C32H25BF4N2O2 — CID 73183879

IUPAC1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate
SMILESCc1ccc(-[n+]2c(C=Cc3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C32H25N2O2.BF4/c1-24-12-17-29(18-13-24)33-31(21-16-25-14-19-30(20-15-25)34(35)36)22-28(26-8-4-2-5-9-26)23-32(33)27-10-6-3-7-11-27;2-1(3,4)5/h2-23H,1H3;/q+1;-1
InChIKeyNZAPEONYJNIKGW-UHFFFAOYSA-N
MW556.37 g/mol
LogP8.98
Rot. Bonds6

About 1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate

1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate (PubChem CID 73183879) has the molecular formula C32H25BF4N2O2 and a molecular weight of 556.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate
PubChem CID73183879
Molecular FormulaC32H25BF4N2O2
Molecular Weight556.37 g/mol
Exact Mass556.19
IUPAC Name1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate
SMILESCc1ccc(-[n+]2c(C=Cc3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C32H25N2O2.BF4/c1-24-12-17-29(18-13-24)33-31(21-16-25-14-19-30(20-15-25)34(35)36)22-28(26-8-4-2-5-9-26)23-32(33)27-10-6-3-7-11-27;2-1(3,4)5/h2-23H,1H3;/q+1;-1
InChIKeyNZAPEONYJNIKGW-UHFFFAOYSA-N
XLogP8.98
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.37
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 154594161
4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid
CID 3698598
1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid
CID 3730818
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate
CID 10455730
5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate
CID 10251734
4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate
CID 12915377

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate?
The IUPAC name of 1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate (CID 73183879) is 1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate?
The canonical SMILES for 1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate is Cc1ccc(-[n+]2c(C=Cc3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.F[B-](F)(F)F.
What is the InChIKey of 1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate?
The InChIKey is NZAPEONYJNIKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N2O2.BF4/c1-24-12-17-29(18-13-24)33-31(21-16-25-14-19-30(20-15-25)34(35)36)22-28(26-8-4-2-5-9-26)23-32(33)27-10-6-3-7-11-27;2-1(3,4)5/h2-23H,1H3;/q+1;-1.
What are the key properties of 1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate?
1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate has a molecular weight of 556.37 g/mol, XLogP of 8.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[2-(4-nitrophenyl)ethenyl]-4,6-diphenylpyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 73183879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).