4,4'-(1,3,6,8-Tetraoxobenzo[lmn][3,8]phenanthroline-2,7(1H,3H,6H,8H)-diyl)dibenzonitrile

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Product Information

Molecular Formula
C28H12N4O4
Molecular Weight
468.42
Synonyms
4,4'-(1,3,6,8-Tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthroline-2,7-diyl)dibenzonitrile; 4,4'-(1,3,6,8-Tetraoxobenzo[lmn][3,8]phenanthroline-2,7(1H,3H,6H,8H)-diyl)dibenzonitrile; 4-[13-(4-Cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzonitrile; 4,4'-[(1,2,3,6,7,8-Hexahydro-1,3,6,8-tetraoxobenzo[lmn][3,8]phenanthroline)-2,7-diyl]bisbenzonitrile
IUPAC Name
4-[13-(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzonitrile
SMILES
C1=CC(=CC=C1C#N)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C(=O)N(C5=O)C6=CC=C(C=C6)C#N)C2=O
InChI
InChI=1S/C28H12N4O4/c29-13-15-1-5-17(6-2-15)31-25(33)19-9-11-21-24-22(12-10-20(23(19)24)26(31)34)28(36)32(27(21)35)18-7-3-16(14-30)4-8-18/h1-12H
InChI Key
FHTXGAPJJRWQLV-UHFFFAOYSA-N
Purity
97%

Safety Information

Hazards
H315-H319
Precautionary Statement
P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
GHS Pictogram
GHS07
Signal Word
Warning

Computed Properties

XLogP3
3.7
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
2
Exact Mass
468.08585488
Monoisotopic Mass
468.08585488
Topological Polar Surface Area
122
Heavy Atom Count
36
Formal Charge
0
Complexity
949
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
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
US-2007160905-A1 Novel imide derivative, material for organic electroluminescent device and organic electroluminescent device using the same 2006-01-11
US-8168327-B2 Imide derivative, material for organic electroluminescent device and organic electroluminescent device using the same 2006-01-11
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