2-butyl-1-tritylimidazole-4-carbaldehyde

C27H26N2O — CID 19919827

IUPAC2-butyl-1-tritylimidazole-4-carbaldehyde
SMILESCCCCc1nc(C=O)cn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O/c1-2-3-19-26-28-25(21-30)20-29(26)27(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,20-21H,2-3,19H2,1H3
InChIKeyKDNCEVUKLYPFNS-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.88
Rot. Bonds8

About 2-butyl-1-tritylimidazole-4-carbaldehyde

2-butyl-1-tritylimidazole-4-carbaldehyde (PubChem CID 19919827) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-butyl-1-tritylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-butyl-1-tritylimidazole-4-carbaldehyde
PubChem CID19919827
Molecular FormulaC27H26N2O
Molecular Weight394.52 g/mol
Exact Mass394.20
IUPAC Name2-butyl-1-tritylimidazole-4-carbaldehyde
SMILESCCCCc1nc(C=O)cn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O/c1-2-3-19-26-28-25(21-30)20-29(26)27(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,20-21H,2-3,19H2,1H3
InChIKeyKDNCEVUKLYPFNS-UHFFFAOYSA-N
XLogP5.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.88
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-tritylimidazole-4-carbaldehyde?
The IUPAC name of 2-butyl-1-tritylimidazole-4-carbaldehyde (CID 19919827) is 2-butyl-1-tritylimidazole-4-carbaldehyde.
What is the SMILES notation for 2-butyl-1-tritylimidazole-4-carbaldehyde?
The canonical SMILES for 2-butyl-1-tritylimidazole-4-carbaldehyde is CCCCc1nc(C=O)cn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-butyl-1-tritylimidazole-4-carbaldehyde?
The InChIKey is KDNCEVUKLYPFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O/c1-2-3-19-26-28-25(21-30)20-29(26)27(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,20-21H,2-3,19H2,1H3.
What are the key properties of 2-butyl-1-tritylimidazole-4-carbaldehyde?
2-butyl-1-tritylimidazole-4-carbaldehyde has a molecular weight of 394.52 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-tritylimidazole-4-carbaldehyde is sourced from PubChem (CID 19919827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).