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2-[6-(Dicyanomethylidene)-10,13-dimethoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaenylidene]propanedinitrile

PubChem CID
2751883
Structure
2-[6-(Dicyanomethylidene)-10,13-dimethoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaenylidene]propanedinitrile_small.png
2-[6-(Dicyanomethylidene)-10,13-dimethoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaenylidene]propanedinitrile_3D_Structure.png
Molecular Formula
Synonyms
AKOS004907068
Molecular Weight
440.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-07-19
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-[6-(Dicyanomethylidene)-10,13-dimethoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaenylidene]propanedinitrile.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[6-(dicyanomethylidene)-10,13-dimethoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaenylidene]propanedinitrile
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C28H16N4O2/c1-33-21-9-10-22(34-2)28-26-20-6-4-3-5-19(20)25(27(21)28)23-17(15(11-29)12-30)7-8-18(24(23)26)16(13-31)14-32/h3-10,25-26H,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

KVYMRGZPKXEKII-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

COC1=C2C3C4=CC=CC=C4C(C2=C(C=C1)OC)C5=C3C(=C(C#N)C#N)C=CC5=C(C#N)C#N
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C28H16N4O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
440.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
440.12732577 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
440.12732577 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
114Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1110
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Chemical Vendors

6 Information Sources

CONTENTS