2-[4-(2,2-dimethylbutyl)-1-tritylimidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone

C41H38FN3O — CID 68668126

IUPAC2-[4-(2,2-dimethylbutyl)-1-tritylimidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone
SMILESCCC(C)(C)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(CC(=O)c2ccc(-c3ccc(F)cn3)cc2)n1
InChIInChI=1S/C41H38FN3O/c1-4-40(2,3)27-36-29-45(39(44-36)26-38(46)31-22-20-30(21-23-31)37-25-24-35(42)28-43-37)41(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-25,28-29H,4,26-27H2,1-3H3
InChIKeyKNZMNHWWCVMUCF-UHFFFAOYSA-N
MW607.77 g/mol
LogP9.33
Rot. Bonds11

About 2-[4-(2,2-dimethylbutyl)-1-tritylimidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone

2-[4-(2,2-dimethylbutyl)-1-tritylimidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone (PubChem CID 68668126) has the molecular formula C41H38FN3O and a molecular weight of 607.77 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylbutyl)-1-tritylimidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-(2,2-dimethylbutyl)-1-tritylimidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone
PubChem CID68668126
Molecular FormulaC41H38FN3O
Molecular Weight607.77 g/mol
Exact Mass607.30
IUPAC Name2-[4-(2,2-dimethylbutyl)-1-tritylimidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone
SMILESCCC(C)(C)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(CC(=O)c2ccc(-c3ccc(F)cn3)cc2)n1
InChIInChI=1S/C41H38FN3O/c1-4-40(2,3)27-36-29-45(39(44-36)26-38(46)31-22-20-30(21-23-31)37-25-24-35(42)28-43-37)41(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-25,28-29H,4,26-27H2,1-3H3
InChIKeyKNZMNHWWCVMUCF-UHFFFAOYSA-N
XLogP9.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.77
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[4-(2,2-dimethylbutyl)-1-tritylimidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone?
The IUPAC name of 2-[4-(2,2-dimethylbutyl)-1-tritylimidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone (CID 68668126) is 2-[4-(2,2-dimethylbutyl)-1-tritylimidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-(2,2-dimethylbutyl)-1-tritylimidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone?
The canonical SMILES for 2-[4-(2,2-dimethylbutyl)-1-tritylimidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone is CCC(C)(C)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(CC(=O)c2ccc(-c3ccc(F)cn3)cc2)n1.
What is the InChIKey of 2-[4-(2,2-dimethylbutyl)-1-tritylimidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone?
The InChIKey is KNZMNHWWCVMUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38FN3O/c1-4-40(2,3)27-36-29-45(39(44-36)26-38(46)31-22-20-30(21-23-31)37-25-24-35(42)28-43-37)41(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-25,28-29H,4,26-27H2,1-3H3.
What are the key properties of 2-[4-(2,2-dimethylbutyl)-1-tritylimidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone?
2-[4-(2,2-dimethylbutyl)-1-tritylimidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone has a molecular weight of 607.77 g/mol, XLogP of 9.33, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylbutyl)-1-tritylimidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone is sourced from PubChem (CID 68668126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).