[(2E,6E)-6-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-hydroxy-2-(1-isocyano-3,3-dimethyl-2-oxobutylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] N-(3-triethoxysilylpropyl)carbamate

C32H41N3O8S4Si — CID 140938219

IUPAC[(2E,6E)-6-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-hydroxy-2-(1-isocyano-3,3-dimethyl-2-oxobutylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] N-(3-triethoxysilylpropyl)carbamate
SMILES[C-]#[N+]/C(C(=O)C(C)(C)C)=C1\Sc2c(O)c3c(c(OC(=O)NCCC[Si](OCC)(OCC)OCC)c2S1)S/C(=C(\C#N)C(=O)C(C)(C)C)S3
InChIInChI=1S/C32H41N3O8S4Si/c1-11-40-48(41-12-2,42-13-3)16-14-15-35-30(39)43-21-24-22(44-28(46-24)18(17-33)26(37)31(4,5)6)20(36)23-25(21)47-29(45-23)19(34-10)27(38)32(7,8)9/h36H,11-16H2,1-9H3,(H,35,39)/b28-18+,29-19+
InChIKeyTWZOKHXNDHNDEM-UOSOPFLXSA-N
MW752.05 g/mol
LogP8.37
Rot. Bonds13

About [(2E,6E)-6-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-hydroxy-2-(1-isocyano-3,3-dimethyl-2-oxobutylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] N-(3-triethoxysilylpropyl)carbamate

[(2E,6E)-6-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-hydroxy-2-(1-isocyano-3,3-dimethyl-2-oxobutylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] N-(3-triethoxysilylpropyl)carbamate (PubChem CID 140938219) has the molecular formula C32H41N3O8S4Si and a molecular weight of 752.05 g/mol. Its IUPAC name is [(2E,6E)-6-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-hydroxy-2-(1-isocyano-3,3-dimethyl-2-oxobutylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] N-(3-triethoxysilylpropyl)carbamate.

Molecular Properties

Compound Name[(2E,6E)-6-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-hydroxy-2-(1-isocyano-3,3-dimethyl-2-oxobutylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] N-(3-triethoxysilylpropyl)carbamate
PubChem CID140938219
Molecular FormulaC32H41N3O8S4Si
Molecular Weight752.05 g/mol
Exact Mass751.15
IUPAC Name[(2E,6E)-6-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-hydroxy-2-(1-isocyano-3,3-dimethyl-2-oxobutylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] N-(3-triethoxysilylpropyl)carbamate
SMILES[C-]#[N+]/C(C(=O)C(C)(C)C)=C1\Sc2c(O)c3c(c(OC(=O)NCCC[Si](OCC)(OCC)OCC)c2S1)S/C(=C(\C#N)C(=O)C(C)(C)C)S3
InChIInChI=1S/C32H41N3O8S4Si/c1-11-40-48(41-12-2,42-13-3)16-14-15-35-30(39)43-21-24-22(44-28(46-24)18(17-33)26(37)31(4,5)6)20(36)23-25(21)47-29(45-23)19(34-10)27(38)32(7,8)9/h36H,11-16H2,1-9H3,(H,35,39)/b28-18+,29-19+
InChIKeyTWZOKHXNDHNDEM-UOSOPFLXSA-N
XLogP8.37
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.05
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-6-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-hydroxy-2-(1-isocyano-3,3-dimethyl-2-oxobutylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] N-(3-triethoxysilylpropyl)carbamate?
The IUPAC name of [(2E,6E)-6-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-hydroxy-2-(1-isocyano-3,3-dimethyl-2-oxobutylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] N-(3-triethoxysilylpropyl)carbamate (CID 140938219) is [(2E,6E)-6-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-hydroxy-2-(1-isocyano-3,3-dimethyl-2-oxobutylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] N-(3-triethoxysilylpropyl)carbamate.
What is the SMILES notation for [(2E,6E)-6-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-hydroxy-2-(1-isocyano-3,3-dimethyl-2-oxobutylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] N-(3-triethoxysilylpropyl)carbamate?
The canonical SMILES for [(2E,6E)-6-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-hydroxy-2-(1-isocyano-3,3-dimethyl-2-oxobutylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] N-(3-triethoxysilylpropyl)carbamate is [C-]#[N+]/C(C(=O)C(C)(C)C)=C1\Sc2c(O)c3c(c(OC(=O)NCCC[Si](OCC)(OCC)OCC)c2S1)S/C(=C(\C#N)C(=O)C(C)(C)C)S3.
What is the InChIKey of [(2E,6E)-6-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-hydroxy-2-(1-isocyano-3,3-dimethyl-2-oxobutylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] N-(3-triethoxysilylpropyl)carbamate?
The InChIKey is TWZOKHXNDHNDEM-UOSOPFLXSA-N. The full InChI is InChI=1S/C32H41N3O8S4Si/c1-11-40-48(41-12-2,42-13-3)16-14-15-35-30(39)43-21-24-22(44-28(46-24)18(17-33)26(37)31(4,5)6)20(36)23-25(21)47-29(45-23)19(34-10)27(38)32(7,8)9/h36H,11-16H2,1-9H3,(H,35,39)/b28-18+,29-19+.
What are the key properties of [(2E,6E)-6-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-hydroxy-2-(1-isocyano-3,3-dimethyl-2-oxobutylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] N-(3-triethoxysilylpropyl)carbamate?
[(2E,6E)-6-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-hydroxy-2-(1-isocyano-3,3-dimethyl-2-oxobutylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] N-(3-triethoxysilylpropyl)carbamate has a molecular weight of 752.05 g/mol, XLogP of 8.37, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-6-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-hydroxy-2-(1-isocyano-3,3-dimethyl-2-oxobutylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] N-(3-triethoxysilylpropyl)carbamate is sourced from PubChem (CID 140938219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).