5-fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

C26H31FN2S3 — CID 102196442

IUPAC5-fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCc1csc(-c2cc(F)c(-c3cc(CCCCCC)cs3)c3nsnc23)c1
InChIInChI=1S/C26H31FN2S3/c1-3-5-7-9-11-18-13-22(30-16-18)20-15-21(27)24(26-25(20)28-32-29-26)23-14-19(17-31-23)12-10-8-6-4-2/h13-17H,3-12H2,1-2H3
InChIKeyGRMWYJKFCPBQNO-UHFFFAOYSA-N
MW486.75 g/mol
LogP9.53
Rot. Bonds12

About 5-fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

5-fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 102196442) has the molecular formula C26H31FN2S3 and a molecular weight of 486.75 g/mol. Its IUPAC name is 5-fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID102196442
Molecular FormulaC26H31FN2S3
Molecular Weight486.75 g/mol
Exact Mass486.16
IUPAC Name5-fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCc1csc(-c2cc(F)c(-c3cc(CCCCCC)cs3)c3nsnc23)c1
InChIInChI=1S/C26H31FN2S3/c1-3-5-7-9-11-18-13-22(30-16-18)20-15-21(27)24(26-25(20)28-32-29-26)23-14-19(17-31-23)12-10-8-6-4-2/h13-17H,3-12H2,1-2H3
InChIKeyGRMWYJKFCPBQNO-UHFFFAOYSA-N
XLogP9.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.75
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 5-fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 102196442) is 5-fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 5-fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCc1csc(-c2cc(F)c(-c3cc(CCCCCC)cs3)c3nsnc23)c1.
What is the InChIKey of 5-fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is GRMWYJKFCPBQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2S3/c1-3-5-7-9-11-18-13-22(30-16-18)20-15-21(27)24(26-25(20)28-32-29-26)23-14-19(17-31-23)12-10-8-6-4-2/h13-17H,3-12H2,1-2H3.
What are the key properties of 5-fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
5-fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 486.75 g/mol, XLogP of 9.53, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 102196442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).