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

C49H57FN2S2 — CID 126503070

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

7-[7-(3-ethylheptyl)-9,9-dimethylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 126503070) has the molecular formula C49H57FN2S2 and a molecular weight of 757.14 g/mol. Its IUPAC name is 7-[7-(3-ethylheptyl)-9,9-dimethylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 7-[7-(3-ethylheptyl)-9,9-dimethylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
• PubChem CID: 126503070
• Molecular Formula: C49H57FN2S2
• Molecular Weight: 757.14 g/mol
• Exact Mass: 756.39
• IUPAC Name: 7-[7-(3-ethylheptyl)-9,9-dimethylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
• SMILES: CCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(CCC(CC)CCCC)ccc4-5)c4nsnc34)s2)c(F)c1
• InChI: InChI=1S/C49H57FN2S2/c1-7-11-13-32(9-3)15-17-34-19-22-38-39-24-21-36(31-43(39)49(5,6)42(38)29-34)37-25-26-41(48-47(37)51-54-52-48)46-28-27-45(53-46)40-23-20-35(30-44(40)50)18-16-33(10-4)14-12-8-2/h19-33H,7-18H2,1-6H3
• InChIKey: MTUMXWGOLOFAML-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.14
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[7-(3-ethylheptyl)-9,9-dimethylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?

The IUPAC name of 7-[7-(3-ethylheptyl)-9,9-dimethylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 126503070) is 7-[7-(3-ethylheptyl)-9,9-dimethylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.

What is the SMILES notation for 7-[7-(3-ethylheptyl)-9,9-dimethylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?

The canonical SMILES for 7-[7-(3-ethylheptyl)-9,9-dimethylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(CCC(CC)CCCC)ccc4-5)c4nsnc34)s2)c(F)c1.

What is the InChIKey of 7-[7-(3-ethylheptyl)-9,9-dimethylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?

The InChIKey is MTUMXWGOLOFAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57FN2S2/c1-7-11-13-32(9-3)15-17-34-19-22-38-39-24-21-36(31-43(39)49(5,6)42(38)29-34)37-25-26-41(48-47(37)51-54-52-48)46-28-27-45(53-46)40-23-20-35(30-44(40)50)18-16-33(10-4)14-12-8-2/h19-33H,7-18H2,1-6H3.

What are the key properties of 7-[7-(3-ethylheptyl)-9,9-dimethylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?

7-[7-(3-ethylheptyl)-9,9-dimethylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 757.14 g/mol, XLogP of 15.50, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-(3-ethylheptyl)-9,9-dimethylfluoren-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 126503070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).