(4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-diphenyltriazol-1-ium-1-yl]azanide

C26H18N6O4 — CID 14296593

IUPAC(4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-diphenyltriazol-1-ium-1-yl]azanide
SMILESO=[N+]([O-])c1ccc([N-][n+]2c(-c3ccccc3)c(-c3ccccc3)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H18N6O4/c33-31(34)23-13-11-21(12-14-23)27-30-26(20-9-5-2-6-10-20)25(19-7-3-1-4-8-19)28-29(30)22-15-17-24(18-16-22)32(35)36/h1-18H
InChIKeyZGEBYAOELXBECH-UHFFFAOYSA-N
MW478.47 g/mol
LogP5.78
Rot. Bonds7

About (4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-diphenyltriazol-1-ium-1-yl]azanide

(4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-diphenyltriazol-1-ium-1-yl]azanide (PubChem CID 14296593) has the molecular formula C26H18N6O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is (4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-diphenyltriazol-1-ium-1-yl]azanide.

Molecular Properties

Compound Name(4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-diphenyltriazol-1-ium-1-yl]azanide
PubChem CID14296593
Molecular FormulaC26H18N6O4
Molecular Weight478.47 g/mol
Exact Mass478.14
IUPAC Name(4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-diphenyltriazol-1-ium-1-yl]azanide
SMILESO=[N+]([O-])c1ccc([N-][n+]2c(-c3ccccc3)c(-c3ccccc3)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H18N6O4/c33-31(34)23-13-11-21(12-14-23)27-30-26(20-9-5-2-6-10-20)25(19-7-3-1-4-8-19)28-29(30)22-15-17-24(18-16-22)32(35)36/h1-18H
InChIKeyZGEBYAOELXBECH-UHFFFAOYSA-N
XLogP5.78
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
CID 59515058
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
1-methyl-4-(4-nitrophenyl)-2,5-diphenylimidazole
CID 53243899
3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one
CID 541184
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile
CID 102139340
sodium 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium
CID 23698811
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
5-methyl-3-(4-nitrophenyl)-1-phenylpyrazol-4-ol
CID 15026182
2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride
CID 126959035
8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 10315192
3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine
CID 12706518

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-diphenyltriazol-1-ium-1-yl]azanide?
The IUPAC name of (4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-diphenyltriazol-1-ium-1-yl]azanide (CID 14296593) is (4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-diphenyltriazol-1-ium-1-yl]azanide.
What is the SMILES notation for (4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-diphenyltriazol-1-ium-1-yl]azanide?
The canonical SMILES for (4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-diphenyltriazol-1-ium-1-yl]azanide is O=[N+]([O-])c1ccc([N-][n+]2c(-c3ccccc3)c(-c3ccccc3)nn2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-diphenyltriazol-1-ium-1-yl]azanide?
The InChIKey is ZGEBYAOELXBECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N6O4/c33-31(34)23-13-11-21(12-14-23)27-30-26(20-9-5-2-6-10-20)25(19-7-3-1-4-8-19)28-29(30)22-15-17-24(18-16-22)32(35)36/h1-18H.
What are the key properties of (4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-diphenyltriazol-1-ium-1-yl]azanide?
(4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-diphenyltriazol-1-ium-1-yl]azanide has a molecular weight of 478.47 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-diphenyltriazol-1-ium-1-yl]azanide is sourced from PubChem (CID 14296593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).