4-bromo-1-tritylimidazole-2-carbaldehyde

C23H17BrN2O — CID 86247220

IUPAC4-bromo-1-tritylimidazole-2-carbaldehyde
SMILESO=Cc1nc(Br)cn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17BrN2O/c24-21-16-26(22(17-27)25-21)23(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
InChIKeyOSBRRDWSFAEJLH-UHFFFAOYSA-N
MW417.31 g/mol
LogP5.30
Rot. Bonds5

About 4-bromo-1-tritylimidazole-2-carbaldehyde

4-bromo-1-tritylimidazole-2-carbaldehyde (PubChem CID 86247220) has the molecular formula C23H17BrN2O and a molecular weight of 417.31 g/mol. Its IUPAC name is 4-bromo-1-tritylimidazole-2-carbaldehyde.

Molecular Properties

Compound Name4-bromo-1-tritylimidazole-2-carbaldehyde
PubChem CID86247220
Molecular FormulaC23H17BrN2O
Molecular Weight417.31 g/mol
Exact Mass416.05
IUPAC Name4-bromo-1-tritylimidazole-2-carbaldehyde
SMILESO=Cc1nc(Br)cn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17BrN2O/c24-21-16-26(22(17-27)25-21)23(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
InChIKeyOSBRRDWSFAEJLH-UHFFFAOYSA-N
XLogP5.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.31
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-1-tritylimidazole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 3401
CID 3401
CID 618231
CID 618231
CID 139082
CID 139082
CID 25017910
CID 25017910
CID 618233
CID 618233
CID 618240
CID 618240
CID 618242
CID 618242
CID 618252
CID 618252
CID 2773274
CID 2773274
CID 118726758
CID 118726758
CID 166627346
CID 166627346
CID 618253
CID 618253

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-tritylimidazole-2-carbaldehyde?
The IUPAC name of 4-bromo-1-tritylimidazole-2-carbaldehyde (CID 86247220) is 4-bromo-1-tritylimidazole-2-carbaldehyde.
What is the SMILES notation for 4-bromo-1-tritylimidazole-2-carbaldehyde?
The canonical SMILES for 4-bromo-1-tritylimidazole-2-carbaldehyde is O=Cc1nc(Br)cn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-bromo-1-tritylimidazole-2-carbaldehyde?
The InChIKey is OSBRRDWSFAEJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O/c24-21-16-26(22(17-27)25-21)23(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H.
What are the key properties of 4-bromo-1-tritylimidazole-2-carbaldehyde?
4-bromo-1-tritylimidazole-2-carbaldehyde has a molecular weight of 417.31 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-tritylimidazole-2-carbaldehyde is sourced from PubChem (CID 86247220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).