tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate

C27H25NO2 — CID 101458521

IUPACtert-butyl 2,3,5-triphenylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2)cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H25NO2/c1-27(2,3)30-26(29)28-24(21-15-9-5-10-16-21)19-23(20-13-7-4-8-14-20)25(28)22-17-11-6-12-18-22/h4-19H,1-3H3
InChIKeyXGPHIWDGTXYGPV-UHFFFAOYSA-N
MW395.50 g/mol
LogP7.27
Rot. Bonds3

About tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate

tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate (PubChem CID 101458521) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3,5-triphenylpyrrole-1-carboxylate
PubChem CID101458521
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Nametert-butyl 2,3,5-triphenylpyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2)cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H25NO2/c1-27(2,3)30-26(29)28-24(21-15-9-5-10-16-21)19-23(20-13-7-4-8-14-20)25(28)22-17-11-6-12-18-22/h4-19H,1-3H3
InChIKeyXGPHIWDGTXYGPV-UHFFFAOYSA-N
XLogP7.27
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-methyl-2-phenylindole-1-carboxylate
CID 118481717
1-[2,3-bis(4-bromophenyl)-5-phenylpyrrol-1-yl]ethanone
CID 102223215
tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 69193959
tert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate
CID 102110847
tert-butyl 2-(2-methylpropyl)-5-phenyl-3-(2-phenylethynyl)pyrrole-1-carboxylate
CID 102526802
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylpyrrole-1-carboxylate
CID 11531177
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
tert-butyl 4-phenylimidazole-1-carboxylate
CID 141103955
tert-butyl 2,5-bis[dimethyl(phenyl)silyl]pyrrole-1-carboxylate
CID 44552230
tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate
CID 139840287
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate (CID 101458521) is tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccccc2)cc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate?
The InChIKey is XGPHIWDGTXYGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2/c1-27(2,3)30-26(29)28-24(21-15-9-5-10-16-21)19-23(20-13-7-4-8-14-20)25(28)22-17-11-6-12-18-22/h4-19H,1-3H3.
What are the key properties of tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate?
tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate is sourced from PubChem (CID 101458521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).