4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-pentyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole

C49H57FN2S2 — CID 126503069

IUPAC4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-pentyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCc1ccc2c(c1)C(CCC)(CCC)c1cc(-c3ccc(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)s4)c4nsnc34)ccc1-2
InChIInChI=1S/C49H57FN2S2/c1-6-11-13-15-34-18-21-38-39-23-20-36(32-43(39)49(28-8-3,29-9-4)42(38)30-34)37-24-25-41(48-47(37)51-54-52-48)46-27-26-45(53-46)40-22-19-35(31-44(40)50)17-16-33(10-5)14-12-7-2/h18-27,30-33H,6-17,28-29H2,1-5H3
InChIKeyORBJSMRUYMXLFI-UHFFFAOYSA-N
MW757.14 g/mol
LogP15.64
Rot. Bonds18

About 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-pentyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole

4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-pentyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole (PubChem CID 126503069) has the molecular formula C49H57FN2S2 and a molecular weight of 757.14 g/mol. Its IUPAC name is 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-pentyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-pentyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole
PubChem CID126503069
Molecular FormulaC49H57FN2S2
Molecular Weight757.14 g/mol
Exact Mass756.39
IUPAC Name4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-pentyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCc1ccc2c(c1)C(CCC)(CCC)c1cc(-c3ccc(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)s4)c4nsnc34)ccc1-2
InChIInChI=1S/C49H57FN2S2/c1-6-11-13-15-34-18-21-38-39-23-20-36(32-43(39)49(28-8-3,29-9-4)42(38)30-34)37-24-25-41(48-47(37)51-54-52-48)46-27-26-45(53-46)40-22-19-35(31-44(40)50)17-16-33(10-5)14-12-7-2/h18-27,30-33H,6-17,28-29H2,1-5H3
InChIKeyORBJSMRUYMXLFI-UHFFFAOYSA-N
XLogP15.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.14
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-pentyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-pentyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole (CID 126503069) is 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-pentyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-pentyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-pentyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole is CCCCCc1ccc2c(c1)C(CCC)(CCC)c1cc(-c3ccc(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)s4)c4nsnc34)ccc1-2.
What is the InChIKey of 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-pentyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is ORBJSMRUYMXLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57FN2S2/c1-6-11-13-15-34-18-21-38-39-23-20-36(32-43(39)49(28-8-3,29-9-4)42(38)30-34)37-24-25-41(48-47(37)51-54-52-48)46-27-26-45(53-46)40-22-19-35(31-44(40)50)17-16-33(10-5)14-12-7-2/h18-27,30-33H,6-17,28-29H2,1-5H3.
What are the key properties of 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-pentyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole?
4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-pentyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 757.14 g/mol, XLogP of 15.64, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-pentyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 126503069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).