1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole

C20H14N4 — CID 150441292

IUPAC1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole
SMILESC(#Cc1ccc(-n2ccnc2)cc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H14N4/c1(17-3-7-19(8-4-17)23-13-11-21-15-23)2-18-5-9-20(10-6-18)24-14-12-22-16-24/h3-16H
InChIKeyHLVBWRMWFPBADJ-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.46
Rot. Bonds2

About 1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole

1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole (PubChem CID 150441292) has the molecular formula C20H14N4 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole.

Molecular Properties

Compound Name1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole
PubChem CID150441292
Molecular FormulaC20H14N4
Molecular Weight310.36 g/mol
Exact Mass310.12
IUPAC Name1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole
SMILESC(#Cc1ccc(-n2ccnc2)cc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H14N4/c1(17-3-7-19(8-4-17)23-13-11-21-15-23)2-18-5-9-20(10-6-18)24-14-12-22-16-24/h3-16H
InChIKeyHLVBWRMWFPBADJ-UHFFFAOYSA-N
XLogP3.46
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole?
The IUPAC name of 1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole (CID 150441292) is 1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole.
What is the SMILES notation for 1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole?
The canonical SMILES for 1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole is C(#Cc1ccc(-n2ccnc2)cc1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole?
The InChIKey is HLVBWRMWFPBADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4/c1(17-3-7-19(8-4-17)23-13-11-21-15-23)2-18-5-9-20(10-6-18)24-14-12-22-16-24/h3-16H.
What are the key properties of 1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole?
1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole has a molecular weight of 310.36 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-imidazol-1-ylphenyl)ethynyl]phenyl]imidazole is sourced from PubChem (CID 150441292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).