HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Compound

2,2'-((3,3'''',3''''',4'-Tetrabutyl-[2,2':5',2'':5'',2''':5''',2'''':5'''',2'''''-sexithiophene]-5,5'''''-diyl)bis(methaneylylidene))dimalononitrile

HCID 178786995
New noteNew reactionRequest quotes
Print preview

Completing data — refresh the page later to see the latest

Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
1251742-94-5
Standard SMILES
CCCCc1cc(C=C(C#N)C#N)sc1-c1cc(CCCC)c(-c2ccc(-c3ccc(-c4sc(-c5sc(C=C(C#N)C#N)cc5CCCC)cc4CCCC)s3)s2)s1
InChIKey
YWHLGFQOVRBOPA-UHFFFAOYSA-N
Molecular formula
C48H46N4S6
Average molar mass
871.3 g/mol
Monoisotopic mass
870.20467453

Names & identifiers

Preferred name
2,2'-((3,3'''',3''''',4'-Tetrabutyl-[2,2':5',2'':5'',2''':5''',2'''':5'''',2'''''-sexithiophene]-5,5'''''-diyl)bis(methaneylylidene))dimalononitrile
IUPAC
2-[[4-butyl-5-[4-butyl-5-[5-[5-[3-butyl-5-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
English name
2,2'-(5',5''-(2,2'-bithiophene-5,5'-diyl)bis(3,4'-dibutyl-2,2'-bithiophene-5',5-diyl))bis(Methan-1-yl-1-ylidene)diMalononitrile
Molecular formula
C48H46N4S6
Molecular weight
871.3

Names & synonyms

2,2'-((3,3'''',3''''',4'-tetrabutyl-[2,2':5',2'':5'',2''':5''',2'''':5'''',2'''''-sexithiophene]-5,5'''''-diyl)bis(methaneylylidene))dimalononitrileDCV6T-BU(1,2,5,6)2,2'-(5',5''-(2,2'-bithiophene-5,5'-diyl)bis(3,4'-dibutyl-2,2'-bithiophene-5',5-diyl))bis(Methan-1-yl-1-ylidene)diMalononitrilePropanedinitrile, 2,2'-[(3,3'''',3''''',4'-tetrabutyl[2,2':5',2'':5'',2''':5''',2'''':5'''',2'''''-sexithiophene]-5,5'''''-diyl)dimethylidyne]bis-

Database identifiers

CAS
1251742-94-5
PubChem CID
102040420
Nikkaji
J2.870.910B

Properties

Computed structural propertiesFilling in

XLogP
16.2
Topological polar surface area
265 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
10
Rotatable bonds
19
Heavy atoms
58
Formal charge
0
Complexity
1,460

Physicochemical properties

Boiling point
921.7 · 921.7±65.0 °C(Predicted)
Density
1.237 · 1.237±0.06 g/cm3(Predicted)

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes
More actions
New noteNew reactionRequest quotes