4-(3-chlorophenyl)-5-phenyl-2-[3-(2-phenylethynyl)phenyl]-1H-imidazole

C29H19ClN2 — CID 42536097

IUPAC4-(3-chlorophenyl)-5-phenyl-2-[3-(2-phenylethynyl)phenyl]-1H-imidazole
SMILESClc1cccc(-c2nc(-c3cccc(C#Cc4ccccc4)c3)[nH]c2-c2ccccc2)c1
InChIInChI=1S/C29H19ClN2/c30-26-16-8-14-24(20-26)28-27(23-12-5-2-6-13-23)31-29(32-28)25-15-7-11-22(19-25)18-17-21-9-3-1-4-10-21/h1-16,19-20H,(H,31,32)
InChIKeyDFMMYWZPHBMLMV-UHFFFAOYSA-N
MW430.94 g/mol
LogP7.46
Rot. Bonds3

About 4-(3-chlorophenyl)-5-phenyl-2-[3-(2-phenylethynyl)phenyl]-1H-imidazole

4-(3-chlorophenyl)-5-phenyl-2-[3-(2-phenylethynyl)phenyl]-1H-imidazole (PubChem CID 42536097) has the molecular formula C29H19ClN2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-phenyl-2-[3-(2-phenylethynyl)phenyl]-1H-imidazole.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-phenyl-2-[3-(2-phenylethynyl)phenyl]-1H-imidazole
PubChem CID42536097
Molecular FormulaC29H19ClN2
Molecular Weight430.94 g/mol
Exact Mass430.12
IUPAC Name4-(3-chlorophenyl)-5-phenyl-2-[3-(2-phenylethynyl)phenyl]-1H-imidazole
SMILESClc1cccc(-c2nc(-c3cccc(C#Cc4ccccc4)c3)[nH]c2-c2ccccc2)c1
InChIInChI=1S/C29H19ClN2/c30-26-16-8-14-24(20-26)28-27(23-12-5-2-6-13-23)31-29(32-28)25-15-7-11-22(19-25)18-17-21-9-3-1-4-10-21/h1-16,19-20H,(H,31,32)
InChIKeyDFMMYWZPHBMLMV-UHFFFAOYSA-N
XLogP7.46
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-phenyl-2-[3-(2-phenylethynyl)phenyl]-1H-imidazole?
The IUPAC name of 4-(3-chlorophenyl)-5-phenyl-2-[3-(2-phenylethynyl)phenyl]-1H-imidazole (CID 42536097) is 4-(3-chlorophenyl)-5-phenyl-2-[3-(2-phenylethynyl)phenyl]-1H-imidazole.
What is the SMILES notation for 4-(3-chlorophenyl)-5-phenyl-2-[3-(2-phenylethynyl)phenyl]-1H-imidazole?
The canonical SMILES for 4-(3-chlorophenyl)-5-phenyl-2-[3-(2-phenylethynyl)phenyl]-1H-imidazole is Clc1cccc(-c2nc(-c3cccc(C#Cc4ccccc4)c3)[nH]c2-c2ccccc2)c1.
What is the InChIKey of 4-(3-chlorophenyl)-5-phenyl-2-[3-(2-phenylethynyl)phenyl]-1H-imidazole?
The InChIKey is DFMMYWZPHBMLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClN2/c30-26-16-8-14-24(20-26)28-27(23-12-5-2-6-13-23)31-29(32-28)25-15-7-11-22(19-25)18-17-21-9-3-1-4-10-21/h1-16,19-20H,(H,31,32).
What are the key properties of 4-(3-chlorophenyl)-5-phenyl-2-[3-(2-phenylethynyl)phenyl]-1H-imidazole?
4-(3-chlorophenyl)-5-phenyl-2-[3-(2-phenylethynyl)phenyl]-1H-imidazole has a molecular weight of 430.94 g/mol, XLogP of 7.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-phenyl-2-[3-(2-phenylethynyl)phenyl]-1H-imidazole is sourced from PubChem (CID 42536097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).