[2,6-bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate

C30H30N4O4S4 — CID 25189903

IUPAC[2,6-bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1c2c(c(OC(=O)C(CC)CCCC)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2
InChIInChI=1S/C30H30N4O4S4/c1-5-9-11-17(7-3)27(35)37-21-23-25(41-29(39-23)19(13-31)14-32)22(38-28(36)18(8-4)12-10-6-2)26-24(21)40-30(42-26)20(15-33)16-34/h17-18H,5-12H2,1-4H3
InChIKeyPFQXJSDATOTAFU-UHFFFAOYSA-N
MW638.86 g/mol
LogP8.84
Rot. Bonds12

About [2,6-bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate

[2,6-bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate (PubChem CID 25189903) has the molecular formula C30H30N4O4S4 and a molecular weight of 638.86 g/mol. Its IUPAC name is [2,6-bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate.

Molecular Properties

Compound Name[2,6-bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate
PubChem CID25189903
Molecular FormulaC30H30N4O4S4
Molecular Weight638.86 g/mol
Exact Mass638.11
IUPAC Name[2,6-bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1c2c(c(OC(=O)C(CC)CCCC)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2
InChIInChI=1S/C30H30N4O4S4/c1-5-9-11-17(7-3)27(35)37-21-23-25(41-29(39-23)19(13-31)14-32)22(38-28(36)18(8-4)12-10-6-2)26-24(21)40-30(42-26)20(15-33)16-34/h17-18H,5-12H2,1-4H3
InChIKeyPFQXJSDATOTAFU-UHFFFAOYSA-N
XLogP8.84
TPSA147.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.86
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2,6-bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate?
The IUPAC name of [2,6-bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate (CID 25189903) is [2,6-bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate.
What is the SMILES notation for [2,6-bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate?
The canonical SMILES for [2,6-bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1c2c(c(OC(=O)C(CC)CCCC)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2.
What is the InChIKey of [2,6-bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate?
The InChIKey is PFQXJSDATOTAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4S4/c1-5-9-11-17(7-3)27(35)37-21-23-25(41-29(39-23)19(13-31)14-32)22(38-28(36)18(8-4)12-10-6-2)26-24(21)40-30(42-26)20(15-33)16-34/h17-18H,5-12H2,1-4H3.
What are the key properties of [2,6-bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate?
[2,6-bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate has a molecular weight of 638.86 g/mol, XLogP of 8.84, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(dicyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate is sourced from PubChem (CID 25189903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).