[4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene

C22H13N3O2 — CID 70792163

IUPAC[4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene
SMILES[H]/N=N/c1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H13N3O2/c23-24-21-14-10-18(11-15-21)8-12-20-13-9-19(16-22(20)25(26)27)7-6-17-4-2-1-3-5-17/h1-5,9-11,13-16,23H/b24-23+
InChIKeyJMJQNIKRLWPVQH-WCWDXBQESA-N
MW351.37 g/mol
LogP5.06
Rot. Bonds2

About [4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene

[4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene (PubChem CID 70792163) has the molecular formula C22H13N3O2 and a molecular weight of 351.37 g/mol. Its IUPAC name is [4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene.

Molecular Properties

Compound Name[4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene
PubChem CID70792163
Molecular FormulaC22H13N3O2
Molecular Weight351.37 g/mol
Exact Mass351.10
IUPAC Name[4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene
SMILES[H]/N=N/c1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H13N3O2/c23-24-21-14-10-18(11-15-21)8-12-20-13-9-19(16-22(20)25(26)27)7-6-17-4-2-1-3-5-17/h1-5,9-11,13-16,23H/b24-23+
InChIKeyJMJQNIKRLWPVQH-WCWDXBQESA-N
XLogP5.06
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.37
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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

2-nitro-4-(2-phenylethynyl)phenol
CID 70533673
S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 10135429
4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium
CID 101134374
[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
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene
CID 102320563
2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol
CID 101437458
4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile
CID 170475418
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 10272245

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene?
The IUPAC name of [4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene (CID 70792163) is [4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene.
What is the SMILES notation for [4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene?
The canonical SMILES for [4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene is [H]/N=N/c1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene?
The InChIKey is JMJQNIKRLWPVQH-WCWDXBQESA-N. The full InChI is InChI=1S/C22H13N3O2/c23-24-21-14-10-18(11-15-21)8-12-20-13-9-19(16-22(20)25(26)27)7-6-17-4-2-1-3-5-17/h1-5,9-11,13-16,23H/b24-23+.
What are the key properties of [4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene?
[4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene has a molecular weight of 351.37 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene is sourced from PubChem (CID 70792163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).