6-(4-nitrophenyl)-2,4-diphenyl-3H-1,2,4,5-tetrazin-2-ium

C20H16N5O2+ — CID 3401799

IUPAC6-(4-nitrophenyl)-2,4-diphenyl-3H-1,2,4,5-tetrazin-2-ium
SMILESO=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C[N+](c3ccccc3)=N2)cc1
InChIInChI=1S/C20H16N5O2/c26-25(27)19-13-11-16(12-14-19)20-21-23(17-7-3-1-4-8-17)15-24(22-20)18-9-5-2-6-10-18/h1-14H,15H2/q+1
InChIKeyQSKXXWHZFQIGAB-UHFFFAOYSA-N
MW358.38 g/mol
LogP4.53
Rot. Bonds4

About 6-(4-nitrophenyl)-2,4-diphenyl-3H-1,2,4,5-tetrazin-2-ium

6-(4-nitrophenyl)-2,4-diphenyl-3H-1,2,4,5-tetrazin-2-ium (PubChem CID 3401799) has the molecular formula C20H16N5O2+ and a molecular weight of 358.38 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-2,4-diphenyl-3H-1,2,4,5-tetrazin-2-ium.

Molecular Properties

Compound Name6-(4-nitrophenyl)-2,4-diphenyl-3H-1,2,4,5-tetrazin-2-ium
PubChem CID3401799
Molecular FormulaC20H16N5O2+
Molecular Weight358.38 g/mol
Exact Mass358.13
IUPAC Name6-(4-nitrophenyl)-2,4-diphenyl-3H-1,2,4,5-tetrazin-2-ium
SMILESO=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C[N+](c3ccccc3)=N2)cc1
InChIInChI=1S/C20H16N5O2/c26-25(27)19-13-11-16(12-14-19)20-21-23(17-7-3-1-4-8-17)15-24(22-20)18-9-5-2-6-10-18/h1-14H,15H2/q+1
InChIKeyQSKXXWHZFQIGAB-UHFFFAOYSA-N
XLogP4.53
TPSA74.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

5-(4-nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 349864
Triphenylverdazyl
CID 2784788
1-(4-nitrophenyl)-N-(2-phenyl-3,4-dihydropyrazol-5-yl)methanimine
CID 748142
3-(4-nitrophenyl)-1,5-diphenyl-4,5-dihydro-1H-pyrazole
CID 248774
4-Nitrobenzaldehyde benzyl(phenyl)hydrazone
CID 9584771
2-(4-nitrophenyl)-4,6-diphenyl-3H-1,2,4,5-tetrazin-2-ium bromide
CID 376149
2-(4-methylphenyl)-4,6-diphenyl-3H-1,2,4,5-tetrazin-2-ium bromide
CID 376151
2-(4-bromophenyl)-6-(3-nitrophenyl)-4-phenyl-3H-1,2,4,5-tetrazin-2-ium bromide
CID 376153
6-(4-Nitrophenyl)-2,4-diphenylverdazyl
CID 3082339
2,4,6-Triphenyl-1,2,3,4-tetrahydro-(1,2,4,5)tetrazine
CID 422973
[(1E)-2-(4-nitrophenyl)-1-azavinyl]diphenylamine
CID 9589798
2-(4-bromophenyl)-6-(4-nitrophenyl)-4-phenyl-3H-1,2,4,5-tetrazin-2-ium bromide
CID 376157

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-2,4-diphenyl-3H-1,2,4,5-tetrazin-2-ium?
The IUPAC name of 6-(4-nitrophenyl)-2,4-diphenyl-3H-1,2,4,5-tetrazin-2-ium (CID 3401799) is 6-(4-nitrophenyl)-2,4-diphenyl-3H-1,2,4,5-tetrazin-2-ium.
What is the SMILES notation for 6-(4-nitrophenyl)-2,4-diphenyl-3H-1,2,4,5-tetrazin-2-ium?
The canonical SMILES for 6-(4-nitrophenyl)-2,4-diphenyl-3H-1,2,4,5-tetrazin-2-ium is O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C[N+](c3ccccc3)=N2)cc1.
What is the InChIKey of 6-(4-nitrophenyl)-2,4-diphenyl-3H-1,2,4,5-tetrazin-2-ium?
The InChIKey is QSKXXWHZFQIGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N5O2/c26-25(27)19-13-11-16(12-14-19)20-21-23(17-7-3-1-4-8-17)15-24(22-20)18-9-5-2-6-10-18/h1-14H,15H2/q+1.
What are the key properties of 6-(4-nitrophenyl)-2,4-diphenyl-3H-1,2,4,5-tetrazin-2-ium?
6-(4-nitrophenyl)-2,4-diphenyl-3H-1,2,4,5-tetrazin-2-ium has a molecular weight of 358.38 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-2,4-diphenyl-3H-1,2,4,5-tetrazin-2-ium is sourced from PubChem (CID 3401799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).