2-[4,8-bis(2-ethylhexoxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

C34H46N2O3S4 — CID 58322012

IUPAC2-[4,8-bis(2-ethylhexoxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILES[C-]#[N+]C(C)=C1Sc2c(OCC(CC)CCCC)c3c(c(OCC(CC)CCCC)c2S1)SC(=C(C#N)C(=O)C(C)(C)C)S3
InChIInChI=1S/C34H46N2O3S4/c1-10-14-16-22(12-3)19-38-25-27-28(41-32(40-27)21(5)36-9)26(39-20-23(13-4)17-15-11-2)30-29(25)42-33(43-30)24(18-35)31(37)34(6,7)8/h22-23H,10-17,19-20H2,1-8H3/b32-21-,33-24-
InChIKeyJWSMNKGWBQUFNH-VFBLRNKUSA-N
MW659.02 g/mol
LogP11.73
Rot. Bonds15

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

2-[4,8-bis(2-ethylhexoxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 58322012) has the molecular formula C34H46N2O3S4 and a molecular weight of 659.02 g/mol. Its IUPAC name is 2-[4,8-bis(2-ethylhexoxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[4,8-bis(2-ethylhexoxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID58322012
Molecular FormulaC34H46N2O3S4
Molecular Weight659.02 g/mol
Exact Mass658.24
IUPAC Name2-[4,8-bis(2-ethylhexoxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILES[C-]#[N+]C(C)=C1Sc2c(OCC(CC)CCCC)c3c(c(OCC(CC)CCCC)c2S1)SC(=C(C#N)C(=O)C(C)(C)C)S3
InChIInChI=1S/C34H46N2O3S4/c1-10-14-16-22(12-3)19-38-25-27-28(41-32(40-27)21(5)36-9)26(39-20-23(13-4)17-15-11-2)30-29(25)42-33(43-30)24(18-35)31(37)34(6,7)8/h22-23H,10-17,19-20H2,1-8H3/b32-21-,33-24-
InChIKeyJWSMNKGWBQUFNH-VFBLRNKUSA-N
XLogP11.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.02
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,8-bis(2-ethylhexoxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2-[4,8-bis(2-ethylhexoxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 58322012) is 2-[4,8-bis(2-ethylhexoxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-[4,8-bis(2-ethylhexoxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-[4,8-bis(2-ethylhexoxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is [C-]#[N+]C(C)=C1Sc2c(OCC(CC)CCCC)c3c(c(OCC(CC)CCCC)c2S1)SC(=C(C#N)C(=O)C(C)(C)C)S3.
What is the InChIKey of 2-[4,8-bis(2-ethylhexoxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is JWSMNKGWBQUFNH-VFBLRNKUSA-N. The full InChI is InChI=1S/C34H46N2O3S4/c1-10-14-16-22(12-3)19-38-25-27-28(41-32(40-27)21(5)36-9)26(39-20-23(13-4)17-15-11-2)30-29(25)42-33(43-30)24(18-35)31(37)34(6,7)8/h22-23H,10-17,19-20H2,1-8H3/b32-21-,33-24-.
What are the key properties of 2-[4,8-bis(2-ethylhexoxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
2-[4,8-bis(2-ethylhexoxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 659.02 g/mol, XLogP of 11.73, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8-bis(2-ethylhexoxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 58322012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).