2-[4,7-bis(2-ethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile

C26H36N2O2S2 — CID 58176376

IUPAC2-[4,7-bis(2-ethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile
SMILESCCCCC(CC)COc1ccc(OCC(CC)CCCC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C26H36N2O2S2/c1-5-9-11-19(7-3)17-29-22-13-14-23(30-18-20(8-4)12-10-6-2)25-24(22)31-26(32-25)21(15-27)16-28/h13-14,19-20H,5-12,17-18H2,1-4H3
InChIKeyYIFPOLNUUISBRV-UHFFFAOYSA-N
MW472.72 g/mol
LogP8.33
Rot. Bonds14

About 2-[4,7-bis(2-ethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile

2-[4,7-bis(2-ethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile (PubChem CID 58176376) has the molecular formula C26H36N2O2S2 and a molecular weight of 472.72 g/mol. Its IUPAC name is 2-[4,7-bis(2-ethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4,7-bis(2-ethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile
PubChem CID58176376
Molecular FormulaC26H36N2O2S2
Molecular Weight472.72 g/mol
Exact Mass472.22
IUPAC Name2-[4,7-bis(2-ethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile
SMILESCCCCC(CC)COc1ccc(OCC(CC)CCCC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C26H36N2O2S2/c1-5-9-11-19(7-3)17-29-22-13-14-23(30-18-20(8-4)12-10-6-2)25-24(22)31-26(32-25)21(15-27)16-28/h13-14,19-20H,5-12,17-18H2,1-4H3
InChIKeyYIFPOLNUUISBRV-UHFFFAOYSA-N
XLogP8.33
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4,7-bis(2-ethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4,7-bis(2-ethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile (CID 58176376) is 2-[4,7-bis(2-ethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4,7-bis(2-ethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4,7-bis(2-ethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile is CCCCC(CC)COc1ccc(OCC(CC)CCCC)c2c1SC(=C(C#N)C#N)S2.
What is the InChIKey of 2-[4,7-bis(2-ethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile?
The InChIKey is YIFPOLNUUISBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2S2/c1-5-9-11-19(7-3)17-29-22-13-14-23(30-18-20(8-4)12-10-6-2)25-24(22)31-26(32-25)21(15-27)16-28/h13-14,19-20H,5-12,17-18H2,1-4H3.
What are the key properties of 2-[4,7-bis(2-ethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile?
2-[4,7-bis(2-ethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile has a molecular weight of 472.72 g/mol, XLogP of 8.33, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(2-ethylhexoxy)-1,3-benzodithiol-2-ylidene]propanedinitrile is sourced from PubChem (CID 58176376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).