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88696-78-0 | Benzothiazole, 2,2'-(3,6-diphenyl-1,2,4,5-tetrazine-1,4-diyl)bis-
CAS No: 88696-78-0 Catalog No: AG0046IW MDL No:
Product Description
Catalog Number:
AG0046IW
Chemical Name:
Benzothiazole, 2,2'-(3,6-diphenyl-1,2,4,5-tetrazine-1,4-diyl)bis-
CAS Number:
88696-78-0
Molecular Formula:
C28H18N6S2
Molecular Weight:
502.6127
IUPAC Name:
2-[4-(1,3-benzothiazol-2-yl)-3,6-diphenyl-1,2,4,5-tetrazin-1-yl]-1,3-benzothiazole
InChI:
InChI=1S/C28H18N6S2/c1-3-11-19(12-4-1)25-31-34(28-30-22-16-8-10-18-24(22)36-28)26(20-13-5-2-6-14-20)32-33(25)27-29-21-15-7-9-17-23(21)35-27/h1-18H
InChI Key:
ULUKVCUZHJKTBK-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)c1nn(c2nc3c(s2)cccc3)c(nn1c1nc2c(s1)cccc2)c1ccccc1
Properties
Complexity:
770
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
502.103g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
502.614g/mol
Monoisotopic Mass:
502.103g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.2
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