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

C34H40N2O8S4 — CID 25189961

IUPAC[2,6-bis(1-cyano-2-ethoxy-2-oxoethylidene)-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(=O)OCC)S3)SC(=C(C#N)C(=O)OCC)S2
InChIInChI=1S/C34H40N2O8S4/c1-7-13-15-19(9-3)29(37)43-23-25-27(47-33(45-25)21(17-35)31(39)41-11-5)24(44-30(38)20(10-4)16-14-8-2)28-26(23)46-34(48-28)22(18-36)32(40)42-12-6/h19-20H,7-16H2,1-6H3/b33-21-,34-22+
InChIKeyRIVAPBPHSFEJIG-NRYMNODQSA-N
MW732.97 g/mol
LogP8.92
Rot. Bonds16

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

[2,6-bis(1-cyano-2-ethoxy-2-oxoethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate (PubChem CID 25189961) has the molecular formula C34H40N2O8S4 and a molecular weight of 732.97 g/mol. Its IUPAC name is [2,6-bis(1-cyano-2-ethoxy-2-oxoethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate.

Molecular Properties

Compound Name[2,6-bis(1-cyano-2-ethoxy-2-oxoethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate
PubChem CID25189961
Molecular FormulaC34H40N2O8S4
Molecular Weight732.97 g/mol
Exact Mass732.17
IUPAC Name[2,6-bis(1-cyano-2-ethoxy-2-oxoethylidene)-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(=O)OCC)S3)SC(=C(C#N)C(=O)OCC)S2
InChIInChI=1S/C34H40N2O8S4/c1-7-13-15-19(9-3)29(37)43-23-25-27(47-33(45-25)21(17-35)31(39)41-11-5)24(44-30(38)20(10-4)16-14-8-2)28-26(23)46-34(48-28)22(18-36)32(40)42-12-6/h19-20H,7-16H2,1-6H3/b33-21-,34-22+
InChIKeyRIVAPBPHSFEJIG-NRYMNODQSA-N
XLogP8.92
TPSA152.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.97
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-bis(1-cyano-2-ethoxy-2-oxoethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate?
The IUPAC name of [2,6-bis(1-cyano-2-ethoxy-2-oxoethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate (CID 25189961) is [2,6-bis(1-cyano-2-ethoxy-2-oxoethylidene)-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(1-cyano-2-ethoxy-2-oxoethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate?
The canonical SMILES for [2,6-bis(1-cyano-2-ethoxy-2-oxoethylidene)-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(=O)OCC)S3)SC(=C(C#N)C(=O)OCC)S2.
What is the InChIKey of [2,6-bis(1-cyano-2-ethoxy-2-oxoethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate?
The InChIKey is RIVAPBPHSFEJIG-NRYMNODQSA-N. The full InChI is InChI=1S/C34H40N2O8S4/c1-7-13-15-19(9-3)29(37)43-23-25-27(47-33(45-25)21(17-35)31(39)41-11-5)24(44-30(38)20(10-4)16-14-8-2)28-26(23)46-34(48-28)22(18-36)32(40)42-12-6/h19-20H,7-16H2,1-6H3/b33-21-,34-22+.
What are the key properties of [2,6-bis(1-cyano-2-ethoxy-2-oxoethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate?
[2,6-bis(1-cyano-2-ethoxy-2-oxoethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate has a molecular weight of 732.97 g/mol, XLogP of 8.92, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(1-cyano-2-ethoxy-2-oxoethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate is sourced from PubChem (CID 25189961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).