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87389-20-6 | 1H-Pyrrole-3-carbonitrile, 4-[1,1'-biphenyl]-4-yl-1-[(trichloromethyl)thio]-
CAS No: 87389-20-6 Catalog No: AG004JW9 MDL No:
Product Description
Catalog Number:
AG004JW9
Chemical Name:
1H-Pyrrole-3-carbonitrile, 4-[1,1'-biphenyl]-4-yl-1-[(trichloromethyl)thio]-
CAS Number:
87389-20-6
Molecular Formula:
C18H11Cl3N2S
Molecular Weight:
393.7173
IUPAC Name:
4-(4-phenylphenyl)-1-(trichloromethylsulfanyl)pyrrole-3-carbonitrile
InChI:
InChI=1S/C18H11Cl3N2S/c19-18(20,21)24-23-11-16(10-22)17(12-23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,11-12H
InChI Key:
ZNHQGBTVMBFKKB-UHFFFAOYSA-N
SMILES:
N#Cc1cn(cc1c1ccc(cc1)c1ccccc1)SC(Cl)(Cl)Cl
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
391.971g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
393.71g/mol
Monoisotopic Mass:
391.971g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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