5-fluoro-4-[5-[5-[5-fluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

C52H60F2N4S6 — CID 154586035

IUPAC5-fluoro-4-[5-[5-[5-fluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCc1ccc(-c2cc(F)c(-c3cc(CCCCCC)c(-c4sc(-c5c(F)cc(-c6ccc(CCCCCC)s6)c6nsnc56)cc4CCCCCC)s3)c3nsnc23)s1
InChIInChI=1S/C52H60F2N4S6/c1-5-9-13-17-21-33-29-43(45-39(53)31-37(47-49(45)57-63-55-47)41-27-25-35(59-41)23-19-15-11-7-3)61-51(33)52-34(22-18-14-10-6-2)30-44(62-52)46-40(54)32-38(48-50(46)58-64-56-48)42-28-26-36(60-42)24-20-16-12-8-4/h25-32H,5-24H2,1-4H3
InChIKeyKGBMZPSYJDKKTD-UHFFFAOYSA-N
MW971.48 g/mol
LogP19.05
Rot. Bonds25

About 5-fluoro-4-[5-[5-[5-fluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

5-fluoro-4-[5-[5-[5-fluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 154586035) has the molecular formula C52H60F2N4S6 and a molecular weight of 971.48 g/mol. Its IUPAC name is 5-fluoro-4-[5-[5-[5-fluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-fluoro-4-[5-[5-[5-fluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID154586035
Molecular FormulaC52H60F2N4S6
Molecular Weight971.48 g/mol
Exact Mass970.31
IUPAC Name5-fluoro-4-[5-[5-[5-fluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCc1ccc(-c2cc(F)c(-c3cc(CCCCCC)c(-c4sc(-c5c(F)cc(-c6ccc(CCCCCC)s6)c6nsnc56)cc4CCCCCC)s3)c3nsnc23)s1
InChIInChI=1S/C52H60F2N4S6/c1-5-9-13-17-21-33-29-43(45-39(53)31-37(47-49(45)57-63-55-47)41-27-25-35(59-41)23-19-15-11-7-3)61-51(33)52-34(22-18-14-10-6-2)30-44(62-52)46-40(54)32-38(48-50(46)58-64-56-48)42-28-26-36(60-42)24-20-16-12-8-4/h25-32H,5-24H2,1-4H3
InChIKeyKGBMZPSYJDKKTD-UHFFFAOYSA-N
XLogP19.05
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.48
LogP ≤ 519.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-fluoro-4-[5-[5-[5-fluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[5-[5-[5-fluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 5-fluoro-4-[5-[5-[5-fluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 154586035) is 5-fluoro-4-[5-[5-[5-fluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-fluoro-4-[5-[5-[5-fluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 5-fluoro-4-[5-[5-[5-fluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCc1ccc(-c2cc(F)c(-c3cc(CCCCCC)c(-c4sc(-c5c(F)cc(-c6ccc(CCCCCC)s6)c6nsnc56)cc4CCCCCC)s3)c3nsnc23)s1.
What is the InChIKey of 5-fluoro-4-[5-[5-[5-fluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is KGBMZPSYJDKKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60F2N4S6/c1-5-9-13-17-21-33-29-43(45-39(53)31-37(47-49(45)57-63-55-47)41-27-25-35(59-41)23-19-15-11-7-3)61-51(33)52-34(22-18-14-10-6-2)30-44(62-52)46-40(54)32-38(48-50(46)58-64-56-48)42-28-26-36(60-42)24-20-16-12-8-4/h25-32H,5-24H2,1-4H3.
What are the key properties of 5-fluoro-4-[5-[5-[5-fluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
5-fluoro-4-[5-[5-[5-fluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 971.48 g/mol, XLogP of 19.05, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[5-[5-[5-fluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 154586035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).