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163630-46-4 | 1,1,2-Ethenetricarbonitrile, 2-[5-[2-[4-(diphenylamino)phenyl]ethenyl]-2-thienyl]-
CAS No: 163630-46-4 Catalog No: AG001UAM MDL No:
Product Description
Catalog Number:
AG001UAM
Chemical Name:
1,1,2-Ethenetricarbonitrile, 2-[5-[2-[4-(diphenylamino)phenyl]ethenyl]-2-thienyl]-
CAS Number:
163630-46-4
Molecular Formula:
C29H18N4S
Molecular Weight:
454.5450
IUPAC Name:
2-[5-[2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
InChI:
InChI=1S/C29H18N4S/c30-19-23(20-31)28(21-32)29-18-17-27(34-29)16-13-22-11-14-26(15-12-22)33(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-18H
InChI Key:
OWZNKJCKQYFHGR-UHFFFAOYSA-N
SMILES:
N#CC(=C(C#N)C#N)c1ccc(s1)C=Cc1ccc(cc1)N(c1ccccc1)c1ccccc1
Properties
Complexity:
852
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.125g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
454.551g/mol
Monoisotopic Mass:
454.125g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
6.8
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