| CAS Number | 1267603-73-5 |
| Catalog Number | AG00IMJ7(AGN-PC-0WNPUB) |
| Chemical Name | NEO-823 |
| IUPAC Name | 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile |
| InChI | InChI=1S/C44H39F3N4O2S/c1-3-5-25-51(26-6-4-2)36-19-17-33(41(27-36)52-31-32-13-9-7-10-14-32)18-20-37-21-22-38(54-37)23-24-40-39(30-50)42(34(28-48)29-49)53-43(40,44(45,46)47)35-15-11-8-12-16-35/h7-24,27H,3-6,25-26,31H2,1-2H3/b20-18+,24-23+ |
| InChI Key | SXFGKYGUYHUANQ-NRJODPMSSA-N |
| MDL Number | MFCD29472548 |
| Molecular Formula | C44H39F3N4O2S |
| Molecular Weight | 744.8663 |
| SMILES | CCCCN(CCCC)C1=CC(OCC2=CC=CC=C2)=C(C=CC2=CC=C(S2)C=CC2=C(C#N)C(OC2(C2=CC=CC=C2)C(F)(F)F)=C(C#N)C#N)C=C1 |
| Synonyms | NEO-823,
SCHEMBL10009454,
N1056,
1267603-73-5,
2-[3-Cyano-4-[2-[5-[2-[4-(dibutylamino)-2-(phenylmethoxy)phenyl]ethenyl]-2-thienyl]ethenyl]-5-phenyl-5-(trifluorome,
2-[4-[2-[5-[2-(Benzyloxy)-4-(dibutylamino)styryl]thiophen-2-yl]vinyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2(5H)-ylidene]malononitrile,
5-(Trifluoromethyl)-5-phenyl-2,5-dihydro-4-[2-[5-[2-[4-(dibutylamino)-2-(benzyloxy)phenyl]ethenyl]thiophene-2-yl]ethenyl]-2-(dicyanomethylene)furan-3-carbonitrile,
|
| Complexity | 1500 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 744.275g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 54 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 744.877g/mol |
| Monoisotopic Mass | 744.275g/mol |
| Rotatable Bond Count | 15 |
| Topological Polar Surface Area | 121A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 10.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number