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15870-80-1 | 1,2,4-Triazine-3,5(2H,4H)-dione, 6-bromo-2,4-bis(diphenylmethyl)-
CAS No: 15870-80-1 Catalog No: AG001QSC MDL No:
Product Description
Catalog Number:
AG001QSC
Chemical Name:
1,2,4-Triazine-3,5(2H,4H)-dione, 6-bromo-2,4-bis(diphenylmethyl)-
CAS Number:
15870-80-1
Molecular Formula:
C29H22BrN3O2
Molecular Weight:
524.4079
IUPAC Name:
2,4-dibenzhydryl-6-bromo-1,2,4-triazine-3,5-dione
InChI:
InChI=1S/C29H22BrN3O2/c30-27-28(34)32(25(21-13-5-1-6-14-21)22-15-7-2-8-16-22)29(35)33(31-27)26(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25-26H
InChI Key:
YSAKUWMYIKQFHI-UHFFFAOYSA-N
SMILES:
O=c1n(nc(c(=O)n1C(c1ccccc1)c1ccccc1)Br)C(c1ccccc1)c1ccccc1
NSC Number:
94775
Properties
Complexity:
726
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
523.09g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
524.418g/mol
Monoisotopic Mass:
523.09g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
53A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9
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