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

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

Name: 4,4'-(1,3,6,8-Tetraoxobenzo[lmn][3,8]phenanthroline-2,7(1H,3H,6H,8H)-diyl)dibenzonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Inquiry

Molecular Formula:

C28H12N4O4

Molecular Weight:

468.42

CAS Number:

131032-66-1

Catalog Number:

131032-66-1

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

Canonical 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

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

468.08585488

Monoisotopic Mass

468.08585488

Topological Polar Surface Area

122

Heavy Atom Count

Formal Charge

Complexity

949

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

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