for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 |
|---|---|
| IUPAC Name | tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate |
| InChIKey | NPPZOMYSGNZDKY-UHFFFAOYSA-N |
| INCHI | 1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45) |
| Molecular Weight | 654.8 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrroles |
| Subclass | Substituted pyrroles |
| Intermediate Tree Nodes | Phenylpyrroles |
| Direct Parent | Diphenylpyrroles |
| Alternative Parents | Aromatic anilides Pyrrole carboxamides Ketals Fluorobenzenes 1,3-dioxanes Aryl fluorides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides Organonitrogen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2,3-diphenylpyrrole - Aromatic anilide - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Ketal - Halobenzene - Fluorobenzene - Meta-dioxane - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Acetal - Carboxylic acid derivative - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups. |
| External Descriptors | Not available |
| Molecular Weight | 654.800 g/mol |
|---|---|
| XLogP3 | 7.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 12 |
| Exact Mass | 654.347 Da |
| Monoisotopic Mass | 654.347 Da |
| Topological Polar Surface Area | 78.800 Ų |
| Heavy Atom Count | 48 |
| Formal Charge | 0 |
| Complexity | 1040.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![(4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester , CAS No.4080467](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)