2-[4-[2-(2-methylphenyl)ethynyl]phenyl]-4,5-diphenyl-1H-imidazole

C30H22N2 — CID 177421589

IUPAC2-[4-[2-(2-methylphenyl)ethynyl]phenyl]-4,5-diphenyl-1H-imidazole
SMILESCc1ccccc1C#Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C30H22N2/c1-22-10-8-9-11-24(22)19-16-23-17-20-27(21-18-23)30-31-28(25-12-4-2-5-13-25)29(32-30)26-14-6-3-7-15-26/h2-15,17-18,20-21H,1H3,(H,31,32)
InChIKeyGIXDYYSASMNPJB-UHFFFAOYSA-N
MW410.52 g/mol
LogP7.12
Rot. Bonds3

About 2-[4-[2-(2-methylphenyl)ethynyl]phenyl]-4,5-diphenyl-1H-imidazole

2-[4-[2-(2-methylphenyl)ethynyl]phenyl]-4,5-diphenyl-1H-imidazole (PubChem CID 177421589) has the molecular formula C30H22N2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[4-[2-(2-methylphenyl)ethynyl]phenyl]-4,5-diphenyl-1H-imidazole.

Molecular Properties

Compound Name2-[4-[2-(2-methylphenyl)ethynyl]phenyl]-4,5-diphenyl-1H-imidazole
PubChem CID177421589
Molecular FormulaC30H22N2
Molecular Weight410.52 g/mol
Exact Mass410.18
IUPAC Name2-[4-[2-(2-methylphenyl)ethynyl]phenyl]-4,5-diphenyl-1H-imidazole
SMILESCc1ccccc1C#Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C30H22N2/c1-22-10-8-9-11-24(22)19-16-23-17-20-27(21-18-23)30-31-28(25-12-4-2-5-13-25)29(32-30)26-14-6-3-7-15-26/h2-15,17-18,20-21H,1H3,(H,31,32)
InChIKeyGIXDYYSASMNPJB-UHFFFAOYSA-N
XLogP7.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 57.12
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 2-[4-[2-(2-methylphenyl)ethynyl]phenyl]-4,5-diphenyl-1H-imidazole?
The IUPAC name of 2-[4-[2-(2-methylphenyl)ethynyl]phenyl]-4,5-diphenyl-1H-imidazole (CID 177421589) is 2-[4-[2-(2-methylphenyl)ethynyl]phenyl]-4,5-diphenyl-1H-imidazole.
What is the SMILES notation for 2-[4-[2-(2-methylphenyl)ethynyl]phenyl]-4,5-diphenyl-1H-imidazole?
The canonical SMILES for 2-[4-[2-(2-methylphenyl)ethynyl]phenyl]-4,5-diphenyl-1H-imidazole is Cc1ccccc1C#Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of 2-[4-[2-(2-methylphenyl)ethynyl]phenyl]-4,5-diphenyl-1H-imidazole?
The InChIKey is GIXDYYSASMNPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2/c1-22-10-8-9-11-24(22)19-16-23-17-20-27(21-18-23)30-31-28(25-12-4-2-5-13-25)29(32-30)26-14-6-3-7-15-26/h2-15,17-18,20-21H,1H3,(H,31,32).
What are the key properties of 2-[4-[2-(2-methylphenyl)ethynyl]phenyl]-4,5-diphenyl-1H-imidazole?
2-[4-[2-(2-methylphenyl)ethynyl]phenyl]-4,5-diphenyl-1H-imidazole has a molecular weight of 410.52 g/mol, XLogP of 7.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylphenyl)ethynyl]phenyl]-4,5-diphenyl-1H-imidazole is sourced from PubChem (CID 177421589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).