2-[4-cyano-11-(dicyanomethylidene)naphtho[2,3-g][2,1,3]benzothiadiazol-6-ylidene]propanedinitrile

C21H5N7S — CID 169324095

IUPAC2-[4-cyano-11-(dicyanomethylidene)naphtho[2,3-g][2,1,3]benzothiadiazol-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1c2ccccc2c(=C(C#N)C#N)c2c1cc(C#N)c1nsnc12
InChIInChI=1S/C21H5N7S/c22-6-11-5-16-17(12(7-23)8-24)14-3-1-2-4-15(14)18(13(9-25)10-26)19(16)21-20(11)27-29-28-21/h1-5H
InChIKeyUZRSQWPUKORQEN-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.27
Rot. Bonds

About 2-[4-cyano-11-(dicyanomethylidene)naphtho[2,3-g][2,1,3]benzothiadiazol-6-ylidene]propanedinitrile

2-[4-cyano-11-(dicyanomethylidene)naphtho[2,3-g][2,1,3]benzothiadiazol-6-ylidene]propanedinitrile (PubChem CID 169324095) has the molecular formula C21H5N7S and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-[4-cyano-11-(dicyanomethylidene)naphtho[2,3-g][2,1,3]benzothiadiazol-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-cyano-11-(dicyanomethylidene)naphtho[2,3-g][2,1,3]benzothiadiazol-6-ylidene]propanedinitrile
PubChem CID169324095
Molecular FormulaC21H5N7S
Molecular Weight387.39 g/mol
Exact Mass387.03
IUPAC Name2-[4-cyano-11-(dicyanomethylidene)naphtho[2,3-g][2,1,3]benzothiadiazol-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1c2ccccc2c(=C(C#N)C#N)c2c1cc(C#N)c1nsnc12
InChIInChI=1S/C21H5N7S/c22-6-11-5-16-17(12(7-23)8-24)14-3-1-2-4-15(14)18(13(9-25)10-26)19(16)21-20(11)27-29-28-21/h1-5H
InChIKeyUZRSQWPUKORQEN-UHFFFAOYSA-N
XLogP2.27
TPSA144.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-11-(dicyanomethylidene)naphtho[2,3-g][2,1,3]benzothiadiazol-6-ylidene]propanedinitrile?
The IUPAC name of 2-[4-cyano-11-(dicyanomethylidene)naphtho[2,3-g][2,1,3]benzothiadiazol-6-ylidene]propanedinitrile (CID 169324095) is 2-[4-cyano-11-(dicyanomethylidene)naphtho[2,3-g][2,1,3]benzothiadiazol-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-cyano-11-(dicyanomethylidene)naphtho[2,3-g][2,1,3]benzothiadiazol-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-cyano-11-(dicyanomethylidene)naphtho[2,3-g][2,1,3]benzothiadiazol-6-ylidene]propanedinitrile is N#CC(C#N)=c1c2ccccc2c(=C(C#N)C#N)c2c1cc(C#N)c1nsnc12.
What is the InChIKey of 2-[4-cyano-11-(dicyanomethylidene)naphtho[2,3-g][2,1,3]benzothiadiazol-6-ylidene]propanedinitrile?
The InChIKey is UZRSQWPUKORQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H5N7S/c22-6-11-5-16-17(12(7-23)8-24)14-3-1-2-4-15(14)18(13(9-25)10-26)19(16)21-20(11)27-29-28-21/h1-5H.
What are the key properties of 2-[4-cyano-11-(dicyanomethylidene)naphtho[2,3-g][2,1,3]benzothiadiazol-6-ylidene]propanedinitrile?
2-[4-cyano-11-(dicyanomethylidene)naphtho[2,3-g][2,1,3]benzothiadiazol-6-ylidene]propanedinitrile has a molecular weight of 387.39 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-11-(dicyanomethylidene)naphtho[2,3-g][2,1,3]benzothiadiazol-6-ylidene]propanedinitrile is sourced from PubChem (CID 169324095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).