200,000+ products from a single source!
sales@angenechem.com
Home > Other Heterocycles > 816454-97-4
816454-97-4 | 1-HEXANONE, 1-[1-(9-BORABICYCLO[3.3.1]NON-9-YL)-5-[1-[5-(4-METHYLBENZOYL)-1H-PYRROL-2-YL]HEXYL]-1H-PYRROL-2-YL]-
CAS No: 816454-97-4 Catalog No: AG00584F MDL No:
Product Description
Catalog Number:
AG00584F
Chemical Name:
1-HEXANONE, 1-[1-(9-BORABICYCLO[3.3.1]NON-9-YL)-5-[1-[5-(4-METHYLBENZOYL)-1H-PYRROL-2-YL]HEXYL]-1H-PYRROL-2-YL]-
CAS Number:
816454-97-4
Molecular Formula:
C36H49BN2O2
Molecular Weight:
552.5975
IUPAC Name:
1-[1-(9-borabicyclo[3.3.1]nonan-9-yl)-5-[1-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]hexyl]pyrrol-2-yl]hexan-1-one
InChI:
InChI=1S/C36H49BN2O2/c1-4-6-8-16-30(31-22-23-32(38-31)36(41)27-20-18-26(3)19-21-27)33-24-25-34(35(40)17-9-7-5-2)39(33)37-28-12-10-13-29(37)15-11-14-28/h18-25,28-30,38H,4-17H2,1-3H3
InChI Key:
GUCZMZBUYMLDCH-UHFFFAOYSA-N
SMILES:
CCCCCC(c1ccc(n1B1C2CCCC1CCC2)C(=O)CCCCC)c1ccc([nH]1)C(=O)c1ccc(cc1)C
Properties
Complexity:
819
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
552.389g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
552.61g/mol
Monoisotopic Mass:
552.389g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
54.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.