2-[[9-(2,2-dicyanoethenyl)acenaphthyleno[1,2-c]thiophen-7-yl]methylidene]propanedinitrile

C22H8N4S — CID 44597819

IUPAC2-[[9-(2,2-dicyanoethenyl)acenaphthyleno[1,2-c]thiophen-7-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1sc(C=C(C#N)C#N)c2c1-c1cccc3cccc-2c13
InChIInChI=1S/C22H8N4S/c23-9-13(10-24)7-18-21-16-5-1-3-15-4-2-6-17(20(15)16)22(21)19(27-18)8-14(11-25)12-26/h1-8H
InChIKeySNXPNUYVZLZDIB-UHFFFAOYSA-N
MW360.40 g/mol
LogP5.41
Rot. Bonds2

About 2-[[9-(2,2-dicyanoethenyl)acenaphthyleno[1,2-c]thiophen-7-yl]methylidene]propanedinitrile

2-[[9-(2,2-dicyanoethenyl)acenaphthyleno[1,2-c]thiophen-7-yl]methylidene]propanedinitrile (PubChem CID 44597819) has the molecular formula C22H8N4S and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-[[9-(2,2-dicyanoethenyl)acenaphthyleno[1,2-c]thiophen-7-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[9-(2,2-dicyanoethenyl)acenaphthyleno[1,2-c]thiophen-7-yl]methylidene]propanedinitrile
PubChem CID44597819
Molecular FormulaC22H8N4S
Molecular Weight360.40 g/mol
Exact Mass360.05
IUPAC Name2-[[9-(2,2-dicyanoethenyl)acenaphthyleno[1,2-c]thiophen-7-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1sc(C=C(C#N)C#N)c2c1-c1cccc3cccc-2c13
InChIInChI=1S/C22H8N4S/c23-9-13(10-24)7-18-21-16-5-1-3-15-4-2-6-17(20(15)16)22(21)19(27-18)8-14(11-25)12-26/h1-8H
InChIKeySNXPNUYVZLZDIB-UHFFFAOYSA-N
XLogP5.41
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.40
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[[9-(2,2-dicyanoethenyl)acenaphthyleno[1,2-c]thiophen-7-yl]methylidene]propanedinitrile with MolForge

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Related Compounds

[9-(hydroxymethyl)acenaphthyleno[1,2-c]thiophen-7-yl]methanol
CID 44597704
2-[(13-perylen-3-yl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)methylidene]propanedinitrile
CID 134507043
2-[[5-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 177465509
4-[10-(4-cyanonaphthalen-1-yl)fluoranthen-7-yl]naphthalene-1-carbonitrile
CID 70854915
ethene-1,1,2,2-tetracarbonitrile;pyrene
CID 15821675
2-[[3-[2-[2-(2,2-dicyanoethenyl)-5-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophen-2-yl]methylidene]propanedinitrile
CID 177431581
fluoranthene
CID 139203734
2-[(4-phenyl-3-pyren-1-yl-1,2-oxazol-5-yl)methylidene]propanedinitrile
CID 102012315
benzo[k]fluoranthene-7,12-dicarboxylic acid
CID 170873622
2-[(2,3-dihydroxyphenyl)methylidene]propanedinitrile
CID 23057144
2-[(pyren-1-ylamino)methylidene]propanedinitrile
CID 101403692
2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dimethylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]methylidene]propanedinitrile
CID 171592326

Frequently Asked Questions

What is the IUPAC name of 2-[[9-(2,2-dicyanoethenyl)acenaphthyleno[1,2-c]thiophen-7-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[9-(2,2-dicyanoethenyl)acenaphthyleno[1,2-c]thiophen-7-yl]methylidene]propanedinitrile (CID 44597819) is 2-[[9-(2,2-dicyanoethenyl)acenaphthyleno[1,2-c]thiophen-7-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[9-(2,2-dicyanoethenyl)acenaphthyleno[1,2-c]thiophen-7-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[9-(2,2-dicyanoethenyl)acenaphthyleno[1,2-c]thiophen-7-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1sc(C=C(C#N)C#N)c2c1-c1cccc3cccc-2c13.
What is the InChIKey of 2-[[9-(2,2-dicyanoethenyl)acenaphthyleno[1,2-c]thiophen-7-yl]methylidene]propanedinitrile?
The InChIKey is SNXPNUYVZLZDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8N4S/c23-9-13(10-24)7-18-21-16-5-1-3-15-4-2-6-17(20(15)16)22(21)19(27-18)8-14(11-25)12-26/h1-8H.
What are the key properties of 2-[[9-(2,2-dicyanoethenyl)acenaphthyleno[1,2-c]thiophen-7-yl]methylidene]propanedinitrile?
2-[[9-(2,2-dicyanoethenyl)acenaphthyleno[1,2-c]thiophen-7-yl]methylidene]propanedinitrile has a molecular weight of 360.40 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-(2,2-dicyanoethenyl)acenaphthyleno[1,2-c]thiophen-7-yl]methylidene]propanedinitrile is sourced from PubChem (CID 44597819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).