2-[2-(dicyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile

C30H34N4O2S4 — CID 25189904

IUPAC2-[2-(dicyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile
SMILESCCCCC(CC)COc1c2c(c(OCC(CC)CCCC)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2
InChIInChI=1S/C30H34N4O2S4/c1-5-9-11-19(7-3)17-35-23-25-27(39-29(37-25)21(13-31)14-32)24(36-18-20(8-4)12-10-6-2)28-26(23)38-30(40-28)22(15-33)16-34/h19-20H,5-12,17-18H2,1-4H3
InChIKeyIDLBJBCKKCALTI-UHFFFAOYSA-N
MW610.90 g/mol
LogP9.79
Rot. Bonds14

About 2-[2-(dicyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile

2-[2-(dicyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile (PubChem CID 25189904) has the molecular formula C30H34N4O2S4 and a molecular weight of 610.90 g/mol. Its IUPAC name is 2-[2-(dicyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(dicyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile
PubChem CID25189904
Molecular FormulaC30H34N4O2S4
Molecular Weight610.90 g/mol
Exact Mass610.16
IUPAC Name2-[2-(dicyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile
SMILESCCCCC(CC)COc1c2c(c(OCC(CC)CCCC)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2
InChIInChI=1S/C30H34N4O2S4/c1-5-9-11-19(7-3)17-35-23-25-27(39-29(37-25)21(13-31)14-32)24(36-18-20(8-4)12-10-6-2)28-26(23)38-30(40-28)22(15-33)16-34/h19-20H,5-12,17-18H2,1-4H3
InChIKeyIDLBJBCKKCALTI-UHFFFAOYSA-N
XLogP9.79
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.90
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dicyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile?
The IUPAC name of 2-[2-(dicyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile (CID 25189904) is 2-[2-(dicyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(dicyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-(dicyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile is CCCCC(CC)COc1c2c(c(OCC(CC)CCCC)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2.
What is the InChIKey of 2-[2-(dicyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile?
The InChIKey is IDLBJBCKKCALTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2S4/c1-5-9-11-19(7-3)17-35-23-25-27(39-29(37-25)21(13-31)14-32)24(36-18-20(8-4)12-10-6-2)28-26(23)38-30(40-28)22(15-33)16-34/h19-20H,5-12,17-18H2,1-4H3.
What are the key properties of 2-[2-(dicyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile?
2-[2-(dicyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile has a molecular weight of 610.90 g/mol, XLogP of 9.79, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dicyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile is sourced from PubChem (CID 25189904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).