4,8-bis(1,3-dithiol-2-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole;1-methyl-4-(1-methyl-4-pyridinylidene)pyridine

C24H18N6S6 — CID 157122457

IUPAC4,8-bis(1,3-dithiol-2-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole;1-methyl-4-(1-methyl-4-pyridinylidene)pyridine
SMILESC1=CSC(=c2c3nsnc3c(=C3SC=CS3)c3nsnc23)S1.CN1C=CC(=C2C=CN(C)C=C2)C=C1
InChIInChI=1S/C12H4N4S6.C12H14N2/c1-2-18-11(17-1)5-7-9(15-21-13-7)6(12-19-3-4-20-12)10-8(5)14-22-16-10;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h1-4H;3-10H,1-2H3
InChIKeyAIDCZIIZNXQWST-UHFFFAOYSA-N
MW582.85 g/mol
LogP5.96
Rot. Bonds

About 4,8-bis(1,3-dithiol-2-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole;1-methyl-4-(1-methyl-4-pyridinylidene)pyridine

4,8-bis(1,3-dithiol-2-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole;1-methyl-4-(1-methyl-4-pyridinylidene)pyridine (PubChem CID 157122457) has the molecular formula C24H18N6S6 and a molecular weight of 582.85 g/mol. Its IUPAC name is 4,8-bis(1,3-dithiol-2-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole;1-methyl-4-(1-methyl-4-pyridinylidene)pyridine.

Molecular Properties

Compound Name4,8-bis(1,3-dithiol-2-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole;1-methyl-4-(1-methyl-4-pyridinylidene)pyridine
PubChem CID157122457
Molecular FormulaC24H18N6S6
Molecular Weight582.85 g/mol
Exact Mass581.99
IUPAC Name4,8-bis(1,3-dithiol-2-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole;1-methyl-4-(1-methyl-4-pyridinylidene)pyridine
SMILESC1=CSC(=c2c3nsnc3c(=C3SC=CS3)c3nsnc23)S1.CN1C=CC(=C2C=CN(C)C=C2)C=C1
InChIInChI=1S/C12H4N4S6.C12H14N2/c1-2-18-11(17-1)5-7-9(15-21-13-7)6(12-19-3-4-20-12)10-8(5)14-22-16-10;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h1-4H;3-10H,1-2H3
InChIKeyAIDCZIIZNXQWST-UHFFFAOYSA-N
XLogP5.96
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.85
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4,8-bis(1,3-dithiol-2-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole;1-methyl-4-(1-methyl-4-pyridinylidene)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-bis(1,3-dithiol-2-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole;1-methyl-4-(1-methyl-4-pyridinylidene)pyridine?
The IUPAC name of 4,8-bis(1,3-dithiol-2-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole;1-methyl-4-(1-methyl-4-pyridinylidene)pyridine (CID 157122457) is 4,8-bis(1,3-dithiol-2-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole;1-methyl-4-(1-methyl-4-pyridinylidene)pyridine.
What is the SMILES notation for 4,8-bis(1,3-dithiol-2-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole;1-methyl-4-(1-methyl-4-pyridinylidene)pyridine?
The canonical SMILES for 4,8-bis(1,3-dithiol-2-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole;1-methyl-4-(1-methyl-4-pyridinylidene)pyridine is C1=CSC(=c2c3nsnc3c(=C3SC=CS3)c3nsnc23)S1.CN1C=CC(=C2C=CN(C)C=C2)C=C1.
What is the InChIKey of 4,8-bis(1,3-dithiol-2-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole;1-methyl-4-(1-methyl-4-pyridinylidene)pyridine?
The InChIKey is AIDCZIIZNXQWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4N4S6.C12H14N2/c1-2-18-11(17-1)5-7-9(15-21-13-7)6(12-19-3-4-20-12)10-8(5)14-22-16-10;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h1-4H;3-10H,1-2H3.
What are the key properties of 4,8-bis(1,3-dithiol-2-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole;1-methyl-4-(1-methyl-4-pyridinylidene)pyridine?
4,8-bis(1,3-dithiol-2-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole;1-methyl-4-(1-methyl-4-pyridinylidene)pyridine has a molecular weight of 582.85 g/mol, XLogP of 5.96, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(1,3-dithiol-2-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole;1-methyl-4-(1-methyl-4-pyridinylidene)pyridine is sourced from PubChem (CID 157122457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).