4-[2-[2-(4-bromophenyl)ethoxy]phenyl]-1-tritylimidazole

C36H29BrN2O — CID 70938581

IUPAC4-[2-[2-(4-bromophenyl)ethoxy]phenyl]-1-tritylimidazole
SMILESBrc1ccc(CCOc2ccccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1
InChIInChI=1S/C36H29BrN2O/c37-32-22-20-28(21-23-32)24-25-40-35-19-11-10-18-33(35)34-26-39(27-38-34)36(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-23,26-27H,24-25H2
InChIKeyVGOLLFXUSJASTH-UHFFFAOYSA-N
MW585.55 g/mol
LogP8.77
Rot. Bonds9

About 4-[2-[2-(4-bromophenyl)ethoxy]phenyl]-1-tritylimidazole

4-[2-[2-(4-bromophenyl)ethoxy]phenyl]-1-tritylimidazole (PubChem CID 70938581) has the molecular formula C36H29BrN2O and a molecular weight of 585.55 g/mol. Its IUPAC name is 4-[2-[2-(4-bromophenyl)ethoxy]phenyl]-1-tritylimidazole.

Molecular Properties

Compound Name4-[2-[2-(4-bromophenyl)ethoxy]phenyl]-1-tritylimidazole
PubChem CID70938581
Molecular FormulaC36H29BrN2O
Molecular Weight585.55 g/mol
Exact Mass584.15
IUPAC Name4-[2-[2-(4-bromophenyl)ethoxy]phenyl]-1-tritylimidazole
SMILESBrc1ccc(CCOc2ccccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1
InChIInChI=1S/C36H29BrN2O/c37-32-22-20-28(21-23-32)24-25-40-35-19-11-10-18-33(35)34-26-39(27-38-34)36(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-23,26-27H,24-25H2
InChIKeyVGOLLFXUSJASTH-UHFFFAOYSA-N
XLogP8.77
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.55
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-bromophenyl)ethoxy]phenyl]-1-tritylimidazole?
The IUPAC name of 4-[2-[2-(4-bromophenyl)ethoxy]phenyl]-1-tritylimidazole (CID 70938581) is 4-[2-[2-(4-bromophenyl)ethoxy]phenyl]-1-tritylimidazole.
What is the SMILES notation for 4-[2-[2-(4-bromophenyl)ethoxy]phenyl]-1-tritylimidazole?
The canonical SMILES for 4-[2-[2-(4-bromophenyl)ethoxy]phenyl]-1-tritylimidazole is Brc1ccc(CCOc2ccccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1.
What is the InChIKey of 4-[2-[2-(4-bromophenyl)ethoxy]phenyl]-1-tritylimidazole?
The InChIKey is VGOLLFXUSJASTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29BrN2O/c37-32-22-20-28(21-23-32)24-25-40-35-19-11-10-18-33(35)34-26-39(27-38-34)36(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-23,26-27H,24-25H2.
What are the key properties of 4-[2-[2-(4-bromophenyl)ethoxy]phenyl]-1-tritylimidazole?
4-[2-[2-(4-bromophenyl)ethoxy]phenyl]-1-tritylimidazole has a molecular weight of 585.55 g/mol, XLogP of 8.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-bromophenyl)ethoxy]phenyl]-1-tritylimidazole is sourced from PubChem (CID 70938581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).