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51577-19-6 | Benzothiazole, 2,2',2'',2'''-(1,2,4,5-benzenetetrayl)tetrakis-
CAS No: 51577-19-6 Catalog No: AG006V8P MDL No:
Product Description
Catalog Number:
AG006V8P
Chemical Name:
Benzothiazole, 2,2',2'',2'''-(1,2,4,5-benzenetetrayl)tetrakis-
CAS Number:
51577-19-6
Molecular Formula:
C34H18N4S4
Molecular Weight:
610.7935
IUPAC Name:
2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole
InChI:
InChI=1S/C34H18N4S4/c1-5-13-27-23(9-1)35-31(39-27)19-17-21(33-37-25-11-3-7-15-29(25)41-33)22(34-38-26-12-4-8-16-30(26)42-34)18-20(19)32-36-24-10-2-6-14-28(24)40-32/h1-18H
InChI Key:
CLKLBYMMBCBUDP-UHFFFAOYSA-N
SMILES:
c1ccc2c(c1)sc(n2)c1cc(c2nc3c(s2)cccc3)c(cc1c1nc2c(s1)cccc2)c1nc2c(s1)cccc2
Properties
Complexity:
811
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
610.041g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
610.786g/mol
Monoisotopic Mass:
610.041g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
165A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.4
Literature
| Title | Journal |
|---|---|
| Synthesis and NMR spectral assignments of novel nitrogen and sulfur heterocyclic compounds. | Magnetic resonance in chemistry : MRC 20080801 |
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