2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile

C16H6N4O2S4 — CID 59171469

IUPAC2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC)c3c(c(OC)c2S1)SC(=C(C#N)C#N)S3
InChIInChI=1S/C16H6N4O2S4/c1-19-14(20-2)16-25-12-8(21-3)10-11(9(22-4)13(12)26-16)24-15(23-10)7(5-17)6-18/h3-4H3
InChIKeySKLUUNAMVJDQBP-UHFFFAOYSA-N
MW414.52 g/mol
LogP5.32
Rot. Bonds2

About 2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile

2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile (PubChem CID 59171469) has the molecular formula C16H6N4O2S4 and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile
PubChem CID59171469
Molecular FormulaC16H6N4O2S4
Molecular Weight414.52 g/mol
Exact Mass413.94
IUPAC Name2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC)c3c(c(OC)c2S1)SC(=C(C#N)C#N)S3
InChIInChI=1S/C16H6N4O2S4/c1-19-14(20-2)16-25-12-8(21-3)10-11(9(22-4)13(12)26-16)24-15(23-10)7(5-17)6-18/h3-4H3
InChIKeySKLUUNAMVJDQBP-UHFFFAOYSA-N
XLogP5.32
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile?
The IUPAC name of 2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile (CID 59171469) is 2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Sc2c(OC)c3c(c(OC)c2S1)SC(=C(C#N)C#N)S3.
What is the InChIKey of 2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile?
The InChIKey is SKLUUNAMVJDQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6N4O2S4/c1-19-14(20-2)16-25-12-8(21-3)10-11(9(22-4)13(12)26-16)24-15(23-10)7(5-17)6-18/h3-4H3.
What are the key properties of 2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile?
2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile has a molecular weight of 414.52 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile is sourced from PubChem (CID 59171469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).