| CAS Number | 1242057-00-6 |
| Catalog Number | AG000LN9(AGN-PC-0WAJBZ) |
| Chemical Name | Boron, difluoro[methyl 5-[(3,5-dimethyl-2H-pyrrol-2-ylidene-κN)methyl]-1H-pyrrole-2-propanoato-κN1]-, (T-4)- |
| IUPAC Name | methyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate |
| InChI | InChI=1S/C15H17BF2N2O2/c1-10-8-11(2)19-14(10)9-13-5-4-12(6-7-15(21)22-3)20(13)16(19,17)18/h4-5,8-9H,6-7H2,1-3H3 |
| InChI Key | YKZNONDRHXQSKM-UHFFFAOYSA-N |
| MDL Number | MFCD22573564 |
| Molecular Formula | C15H17BF2N2O2 |
| Molecular Weight | 306.1155 |
| SMILES | O=C(OC)CCC1=CC=C2C=C3C(=CC(=[N]3[B+3]([F-])([F-])[N-]21)C)C |
| Synonyms | 1242057-00-6,
3-Bodipy-propanoic Acid Methyl Ester,
BODIPY methyl ester,
DTXSID80677138,
MFCD22573564,
ZINC198291660,
FT-0663585,
(T-4)-difluoro[methyl 5-[(3,5-dimethyl-2H-pyrrol-2-ylidene-?N)methyl]-1H-pyrrole-2-propanoato-?N1]-boron,
(T-4)-difluoro[methyl 5-[(3,5-dimethyl-2H-pyrrol-2-ylidene-|EN)methyl]-1H-pyrrole-2-propanoato-|EN1]-boron,
Difluoro(methyl 3-{2-[(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}propanoatato)boron,
YKZNONDRHXQSKM-UHFFFAOYSA-N,
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| Complexity | 600 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 306.135g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 306.12g/mol |
| Monoisotopic Mass | 306.135g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 34.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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