Free Chemical Databases
-
[Synonyms]
NSC116642
10425-52-2
[Structure]
[ Properties Computed from Structure]
Molecular Weight 422.51978 [g/mol] Molecular Formula C31H22N2 XLogP 8.5 H-Bond Donor 1 H-Bond Acceptor 2 Rotatable Bond Count 4 Tautomer Count 2 Exact Mass 422.178299 MonoIsotopic Mass 422.178299 Topological Polar Surface Area 28.7 Heavy Atom Count 33 Formal Charge 0 Complexity 600 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 1-[3,4,5-tri(phenyl)-1H-pyrrol-2-yl]isoquinoline
Canonical SMILES: C1=CC=C(C=C1)C2=C(NC(=C2C3=CC=CC=C3)C4=NC=CC5=CC=CC=C54)C6=CC=CC=C6
InChI: InChI=1/C31H22N2/c1-4-13-23(14-5-1)27-28(24-15-6-2-7-16-24)31(33-29(27)
25-17-8-3-9-18-25)30-26-19-11-10-12-22(26)20-21-32-30/h1-21,33H
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