5,6-dioctoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole

C30H40N2O2S3 — CID 102110695

IUPAC5,6-dioctoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(-c2cccs2)c2nsnc2c1-c1cccs1
InChIInChI=1S/C30H40N2O2S3/c1-3-5-7-9-11-13-19-33-29-25(23-17-15-21-35-23)27-28(32-37-31-27)26(24-18-16-22-36-24)30(29)34-20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyOFASHBNFIJSKDJ-UHFFFAOYSA-N
MW556.86 g/mol
LogP10.63
Rot. Bonds18

About 5,6-dioctoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole

5,6-dioctoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole (PubChem CID 102110695) has the molecular formula C30H40N2O2S3 and a molecular weight of 556.86 g/mol. Its IUPAC name is 5,6-dioctoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,6-dioctoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
PubChem CID102110695
Molecular FormulaC30H40N2O2S3
Molecular Weight556.86 g/mol
Exact Mass556.23
IUPAC Name5,6-dioctoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(-c2cccs2)c2nsnc2c1-c1cccs1
InChIInChI=1S/C30H40N2O2S3/c1-3-5-7-9-11-13-19-33-29-25(23-17-15-21-35-23)27-28(32-37-31-27)26(24-18-16-22-36-24)30(29)34-20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyOFASHBNFIJSKDJ-UHFFFAOYSA-N
XLogP10.63
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.86
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dioctoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole?
The IUPAC name of 5,6-dioctoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole (CID 102110695) is 5,6-dioctoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5,6-dioctoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole?
The canonical SMILES for 5,6-dioctoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole is CCCCCCCCOc1c(OCCCCCCCC)c(-c2cccs2)c2nsnc2c1-c1cccs1.
What is the InChIKey of 5,6-dioctoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole?
The InChIKey is OFASHBNFIJSKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O2S3/c1-3-5-7-9-11-13-19-33-29-25(23-17-15-21-35-23)27-28(32-37-31-27)26(24-18-16-22-36-24)30(29)34-20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3.
What are the key properties of 5,6-dioctoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole?
5,6-dioctoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole has a molecular weight of 556.86 g/mol, XLogP of 10.63, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dioctoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 102110695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).