phenyl-[4-(2-thiophen-3-ylethynyl)phenyl]diazene

C18H12N2S — CID 132503077

IUPACphenyl-[4-(2-thiophen-3-ylethynyl)phenyl]diazene
SMILESC(#Cc1ccsc1)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C18H12N2S/c1-2-4-17(5-3-1)19-20-18-10-8-15(9-11-18)6-7-16-12-13-21-14-16/h1-5,8-14H/b20-19+
InChIKeyCHFCOMAQMUXXRY-FMQUCBEESA-N
MW288.38 g/mol
LogP5.56
Rot. Bonds2

About phenyl-[4-(2-thiophen-3-ylethynyl)phenyl]diazene

phenyl-[4-(2-thiophen-3-ylethynyl)phenyl]diazene (PubChem CID 132503077) has the molecular formula C18H12N2S and a molecular weight of 288.38 g/mol. Its IUPAC name is phenyl-[4-(2-thiophen-3-ylethynyl)phenyl]diazene.

Molecular Properties

Compound Namephenyl-[4-(2-thiophen-3-ylethynyl)phenyl]diazene
PubChem CID132503077
Molecular FormulaC18H12N2S
Molecular Weight288.38 g/mol
Exact Mass288.07
IUPAC Namephenyl-[4-(2-thiophen-3-ylethynyl)phenyl]diazene
SMILESC(#Cc1ccsc1)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C18H12N2S/c1-2-4-17(5-3-1)19-20-18-10-8-15(9-11-18)6-7-16-12-13-21-14-16/h1-5,8-14H/b20-19+
InChIKeyCHFCOMAQMUXXRY-FMQUCBEESA-N
XLogP5.56
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.38
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(2-thiophen-3-ylethynyl)phenyl]diazene?
The IUPAC name of phenyl-[4-(2-thiophen-3-ylethynyl)phenyl]diazene (CID 132503077) is phenyl-[4-(2-thiophen-3-ylethynyl)phenyl]diazene.
What is the SMILES notation for phenyl-[4-(2-thiophen-3-ylethynyl)phenyl]diazene?
The canonical SMILES for phenyl-[4-(2-thiophen-3-ylethynyl)phenyl]diazene is C(#Cc1ccsc1)c1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of phenyl-[4-(2-thiophen-3-ylethynyl)phenyl]diazene?
The InChIKey is CHFCOMAQMUXXRY-FMQUCBEESA-N. The full InChI is InChI=1S/C18H12N2S/c1-2-4-17(5-3-1)19-20-18-10-8-15(9-11-18)6-7-16-12-13-21-14-16/h1-5,8-14H/b20-19+.
What are the key properties of phenyl-[4-(2-thiophen-3-ylethynyl)phenyl]diazene?
phenyl-[4-(2-thiophen-3-ylethynyl)phenyl]diazene has a molecular weight of 288.38 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(2-thiophen-3-ylethynyl)phenyl]diazene is sourced from PubChem (CID 132503077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).