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88236-03-7 | 1,2,4,5-Tetrazine, 4-(4-bromophenyl)-1,2,3,4-tetrahydro-1,3,6-triphenyl-
CAS No: 88236-03-7 Catalog No: AG004AWJ MDL No:
Product Description
Catalog Number:
AG004AWJ
Chemical Name:
1,2,4,5-Tetrazine, 4-(4-bromophenyl)-1,2,3,4-tetrahydro-1,3,6-triphenyl-
CAS Number:
88236-03-7
Molecular Formula:
C26H21BrN4
Molecular Weight:
469.3757
IUPAC Name:
5-(4-bromophenyl)-2,3,6-triphenyl-1,6-dihydro-1,2,4,5-tetrazine
InChI:
InChI=1S/C26H21BrN4/c27-22-16-18-24(19-17-22)31-26(21-12-6-2-7-13-21)28-30(23-14-8-3-9-15-23)25(29-31)20-10-4-1-5-11-20/h1-19,26,28H
InChI Key:
QNTCNEUDBVHQTD-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)N1N=C(c2ccccc2)N(NC1c1ccccc1)c1ccccc1
Properties
Complexity:
584
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
468.095g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
469.386g/mol
Monoisotopic Mass:
468.095g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
30.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9
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