diethyl 2-[4,8-bis(2-ethylhexoxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate

C36H54O6S4 — CID 58322015

IUPACdiethyl 2-[4,8-bis(2-ethylhexoxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate
SMILESCCCCC(CC)COc1c2c(c(OCC(CC)CCCC)c3c1SC(=C(C(=O)OCC)C(=O)OCC)S3)SC(=C(CC)CC)S2
InChIInChI=1S/C36H54O6S4/c1-9-17-19-23(11-3)21-41-27-29-30(44-35(43-29)25(13-5)14-6)28(42-22-24(12-4)20-18-10-2)32-31(27)45-36(46-32)26(33(37)39-15-7)34(38)40-16-8/h23-24H,9-22H2,1-8H3
InChIKeyYEYBBSAUJPIXFJ-UHFFFAOYSA-N
MW711.09 g/mol
LogP11.64
Rot. Bonds20

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

diethyl 2-[4,8-bis(2-ethylhexoxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate (PubChem CID 58322015) has the molecular formula C36H54O6S4 and a molecular weight of 711.09 g/mol. Its IUPAC name is diethyl 2-[4,8-bis(2-ethylhexoxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4,8-bis(2-ethylhexoxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate
PubChem CID58322015
Molecular FormulaC36H54O6S4
Molecular Weight711.09 g/mol
Exact Mass710.28
IUPAC Namediethyl 2-[4,8-bis(2-ethylhexoxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate
SMILESCCCCC(CC)COc1c2c(c(OCC(CC)CCCC)c3c1SC(=C(C(=O)OCC)C(=O)OCC)S3)SC(=C(CC)CC)S2
InChIInChI=1S/C36H54O6S4/c1-9-17-19-23(11-3)21-41-27-29-30(44-35(43-29)25(13-5)14-6)28(42-22-24(12-4)20-18-10-2)32-31(27)45-36(46-32)26(33(37)39-15-7)34(38)40-16-8/h23-24H,9-22H2,1-8H3
InChIKeyYEYBBSAUJPIXFJ-UHFFFAOYSA-N
XLogP11.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.09
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4,8-bis(2-ethylhexoxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate?
The IUPAC name of diethyl 2-[4,8-bis(2-ethylhexoxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate (CID 58322015) is diethyl 2-[4,8-bis(2-ethylhexoxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate.
What is the SMILES notation for diethyl 2-[4,8-bis(2-ethylhexoxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate?
The canonical SMILES for diethyl 2-[4,8-bis(2-ethylhexoxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate is CCCCC(CC)COc1c2c(c(OCC(CC)CCCC)c3c1SC(=C(C(=O)OCC)C(=O)OCC)S3)SC(=C(CC)CC)S2.
What is the InChIKey of diethyl 2-[4,8-bis(2-ethylhexoxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate?
The InChIKey is YEYBBSAUJPIXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O6S4/c1-9-17-19-23(11-3)21-41-27-29-30(44-35(43-29)25(13-5)14-6)28(42-22-24(12-4)20-18-10-2)32-31(27)45-36(46-32)26(33(37)39-15-7)34(38)40-16-8/h23-24H,9-22H2,1-8H3.
What are the key properties of diethyl 2-[4,8-bis(2-ethylhexoxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate?
diethyl 2-[4,8-bis(2-ethylhexoxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate has a molecular weight of 711.09 g/mol, XLogP of 11.64, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4,8-bis(2-ethylhexoxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate is sourced from PubChem (CID 58322015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).