5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole

C24H16N4S2 — CID 166512382

IUPAC5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole
SMILESCc1ccc(-c2cc3c(cc(-c4ccc(C)cc4)c4nsnc43)c3nsnc23)cc1
InChIInChI=1S/C24H16N4S2/c1-13-3-7-15(8-4-13)17-11-19-20(23-21(17)25-29-27-23)12-18(22-24(19)28-30-26-22)16-9-5-14(2)6-10-16/h3-12H,1-2H3
InChIKeyCOHNOTHHQWGZAW-UHFFFAOYSA-N
MW424.55 g/mol
LogP6.80
Rot. Bonds2

About 5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole

5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole (PubChem CID 166512382) has the molecular formula C24H16N4S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole.

Molecular Properties

Compound Name5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole
PubChem CID166512382
Molecular FormulaC24H16N4S2
Molecular Weight424.55 g/mol
Exact Mass424.08
IUPAC Name5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole
SMILESCc1ccc(-c2cc3c(cc(-c4ccc(C)cc4)c4nsnc43)c3nsnc23)cc1
InChIInChI=1S/C24H16N4S2/c1-13-3-7-15(8-4-13)17-11-19-20(23-21(17)25-29-27-23)12-18(22-24(19)28-30-26-22)16-9-5-14(2)6-10-16/h3-12H,1-2H3
InChIKeyCOHNOTHHQWGZAW-UHFFFAOYSA-N
XLogP6.80
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole?
The IUPAC name of 5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole (CID 166512382) is 5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole.
What is the SMILES notation for 5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole?
The canonical SMILES for 5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole is Cc1ccc(-c2cc3c(cc(-c4ccc(C)cc4)c4nsnc43)c3nsnc23)cc1.
What is the InChIKey of 5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole?
The InChIKey is COHNOTHHQWGZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4S2/c1-13-3-7-15(8-4-13)17-11-19-20(23-21(17)25-29-27-23)12-18(22-24(19)28-30-26-22)16-9-5-14(2)6-10-16/h3-12H,1-2H3.
What are the key properties of 5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole?
5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole has a molecular weight of 424.55 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole is sourced from PubChem (CID 166512382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).