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3-[3-[4,5-di(phenyl)-1,,3-dihydroimidazol-2-ylidene]indol-1-ium-1-yl]

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摘 要: 3-[3-[4,5-di(phenyl)-1,,3-dihydroimidazol-2-ylidene]indol-1-ium-1-yl]propanenitrile,Canonical SMILES: C1=CC=C(C=C1)C2=C(NC(=C3C=[N+](C4=CC=CC=C43)CCC#N)N2)C5=CC=CC=C5,InChI: InChI=1/C26H20N4/c27-16-9-17-30-18-22(21-14-7-8-15-23(21)30)26-28-24(19-,10
[Synonyms]

[Structure]
 3-[3-[4,5-di(phenyl)-1,,3-dihydroimidazol-2-ylidene]indol-1-ium-1-yl]

[ Properties Computed from Structure]
Molecular Weight389.47174 [g/mol]
Molecular FormulaC26H21N4+
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count2
Exact Mass389.176622
MonoIsotopic Mass389.176622
Topological Polar Surface Area50.9
Heavy Atom Count30
Formal Charge1
Complexity751
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[3-[4,5-di(phenyl)-1,
3-dihydroimidazol-2-ylidene]indol-1-ium-1-yl]propanenitrile
Canonical SMILES: C1=CC=C(C=C1)C2=C(NC(=C3C=[N+](C4=CC=CC=C43)CCC#N)N2)C5=CC=CC=C5
InChI: InChI=1/C26H20N4/c27-16-9-17-30-18-22(21-14-7-8-15-23(21)30)26-28-24(19-
10-3-1-4-11-19)25(29-26)20-12-5-2-6-13-20/h1-8,10-15,18H,9,17H2,(H,28,
29)/p+1/fC26H21N4/h28-29H/q+1

 
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