4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium

C22H11N5O2+2 — CID 101134374

IUPAC4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium
SMILESN#[N+]c1ccc(C#Cc2ccc(C#Cc3ccc([N+]#N)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H11N5O2/c23-25-20-11-5-16(6-12-20)1-2-18-4-10-19(22(15-18)27(28)29)9-3-17-7-13-21(26-24)14-8-17/h4-8,10-15H/q+2
InChIKeyYARSNWWNIKOTBQ-UHFFFAOYSA-N
MW377.36 g/mol
LogP5.36
Rot. Bonds1

About 4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium

4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium (PubChem CID 101134374) has the molecular formula C22H11N5O2+2 and a molecular weight of 377.36 g/mol. Its IUPAC name is 4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium.

Molecular Properties

Compound Name4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium
PubChem CID101134374
Molecular FormulaC22H11N5O2+2
Molecular Weight377.36 g/mol
Exact Mass377.09
IUPAC Name4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium
SMILESN#[N+]c1ccc(C#Cc2ccc(C#Cc3ccc([N+]#N)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H11N5O2/c23-25-20-11-5-16(6-12-20)1-2-18-4-10-19(22(15-18)27(28)29)9-3-17-7-13-21(26-24)14-8-17/h4-8,10-15H/q+2
InChIKeyYARSNWWNIKOTBQ-UHFFFAOYSA-N
XLogP5.36
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.36
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate
CID 101355620
4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 86042730
2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol
CID 101437458
[4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene
CID 70792163
S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 10135429
2-nitro-4-(2-phenylethynyl)phenol
CID 70533673
5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol
CID 139639931
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 10272245
S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 10184718
4-fluoro-3-nitrobenzenediazonium
CID 10901209
4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile
CID 170475418

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium?
The IUPAC name of 4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium (CID 101134374) is 4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium.
What is the SMILES notation for 4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium?
The canonical SMILES for 4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium is N#[N+]c1ccc(C#Cc2ccc(C#Cc3ccc([N+]#N)cc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium?
The InChIKey is YARSNWWNIKOTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11N5O2/c23-25-20-11-5-16(6-12-20)1-2-18-4-10-19(22(15-18)27(28)29)9-3-17-7-13-21(26-24)14-8-17/h4-8,10-15H/q+2.
What are the key properties of 4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium?
4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium has a molecular weight of 377.36 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium is sourced from PubChem (CID 101134374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).