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816454-88-3 | METHANONE, [1-(9-BORABICYCLO[3.3.1]NON-9-YL)-5-[[5-(4-METHYLBENZOYL)-1H-PYRROL-2-YL]METHYL]-1H-PYRROL-2-YL](4-METHYLPHENYL)-
CAS No: 816454-88-3 Catalog No: AG0051CT MDL No:
Product Description
Catalog Number:
AG0051CT
Chemical Name:
METHANONE, [1-(9-BORABICYCLO[3.3.1]NON-9-YL)-5-[[5-(4-METHYLBENZOYL)-1H-PYRROL-2-YL]METHYL]-1H-PYRROL-2-YL](4-METHYLPHENYL)-
CAS Number:
816454-88-3
Molecular Formula:
C33H35BN2O2
Molecular Weight:
502.4542
IUPAC Name:
[5-[[1-(9-borabicyclo[3.3.1]nonan-9-yl)-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
InChI:
InChI=1S/C33H35BN2O2/c1-22-9-13-24(14-10-22)32(37)30-19-17-28(35-30)21-29-18-20-31(33(38)25-15-11-23(2)12-16-25)36(29)34-26-5-3-6-27(34)8-4-7-26/h9-20,26-27,35H,3-8,21H2,1-2H3
InChI Key:
OQQXFPNHRUTTOC-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)C(=O)c1ccc([nH]1)Cc1ccc(n1B1C2CCCC1CCC2)C(=O)c1ccc(cc1)C
Properties
Complexity:
811
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
502.279g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
502.465g/mol
Monoisotopic Mass:
502.279g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
54.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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