200,000+ products from a single source!
sales@angenechem.com
Home > Other Heterocycles > 816454-82-7
816454-82-7 | METHANONE, [1-(9-BORABICYCLO[3.3.1]NON-9-YL)-5-[[5-(4-METHOXYBENZOYL)-1H-PYRROL-2-YL]PHENYLMETHYL]-1H-PYRROL-2-YL](4-METHYLPHENYL)-
CAS No: 816454-82-7 Catalog No: AG005JK4 MDL No:
Product Description
Catalog Number:
AG005JK4
Chemical Name:
METHANONE, [1-(9-BORABICYCLO[3.3.1]NON-9-YL)-5-[[5-(4-METHOXYBENZOYL)-1H-PYRROL-2-YL]PHENYLMETHYL]-1H-PYRROL-2-YL](4-METHYLPHENYL)-
CAS Number:
816454-82-7
Molecular Formula:
C39H39BN2O3
Molecular Weight:
594.5496
IUPAC Name:
[5-[[1-(9-borabicyclo[3.3.1]nonan-9-yl)-5-(4-methylbenzoyl)pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methoxyphenyl)methanone
InChI:
InChI=1S/C39H39BN2O3/c1-26-14-16-29(17-15-26)39(44)36-25-24-35(42(36)40-30-10-6-11-31(40)13-7-12-30)37(27-8-4-3-5-9-27)33-22-23-34(41-33)38(43)28-18-20-32(45-2)21-19-28/h3-5,8-9,14-25,30-31,37,41H,6-7,10-13H2,1-2H3
InChI Key:
NCCFLAIZKUGHFG-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C(=O)c1ccc([nH]1)C(c1ccc(n1B1C2CCCC1CCC2)C(=O)c1ccc(cc1)C)c1ccccc1
Properties
Complexity:
978
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
594.305g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
594.562g/mol
Monoisotopic Mass:
594.305g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
64.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
Related Products
© 2019 Angene International Limited. All rights Reserved.