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189497-39-0 | 2,2':6',2''-Terpyridine, 4'-[(10-bromo-9-anthracenyl)ethynyl]- (9CI)
CAS No: 189497-39-0 Catalog No: AG002DP9 MDL No:
Product Description
Catalog Number:
AG002DP9
Chemical Name:
2,2':6',2''-Terpyridine, 4'-[(10-bromo-9-anthracenyl)ethynyl]- (9CI)
CAS Number:
189497-39-0
Molecular Formula:
C31H18BrN3
Molecular Weight:
512.3987
IUPAC Name:
4-[2-(10-bromoanthracen-9-yl)ethynyl]-2,6-dipyridin-2-ylpyridine
InChI:
InChI=1S/C31H18BrN3/c32-31-25-11-3-1-9-22(25)24(23-10-2-4-12-26(23)31)16-15-21-19-29(27-13-5-7-17-33-27)35-30(20-21)28-14-6-8-18-34-28/h1-14,17-20H
InChI Key:
BCVMSXVQRPKXTA-UHFFFAOYSA-N
SMILES:
Brc1c2ccccc2c(c2c1cccc2)C#Cc1cc(nc(c1)c1ccccn1)c1ccccn1
Properties
Complexity:
722
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
511.068g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
512.41g/mol
Monoisotopic Mass:
511.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
38.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.3
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