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

C45H49FN2S2 — CID 137413744

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

4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-methyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole (PubChem CID 137413744) has the molecular formula C45H49FN2S2 and a molecular weight of 701.03 g/mol. Its IUPAC name is 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-methyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-methyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole
• PubChem CID: 137413744
• Molecular Formula: C45H49FN2S2
• Molecular Weight: 701.03 g/mol
• Exact Mass: 700.33
• IUPAC Name: 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-methyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole
• SMILES: CCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCC)(CCC)c4cc(C)ccc4-5)c4nsnc34)s2)c(F)c1
• InChI: InChI=1S/C45H49FN2S2/c1-6-10-11-30(9-4)13-14-31-15-18-36(40(46)27-31)41-22-23-42(49-41)37-21-20-33(43-44(37)48-50-47-43)32-16-19-35-34-17-12-29(5)26-38(34)45(24-7-2,25-8-3)39(35)28-32/h12,15-23,26-28,30H,6-11,13-14,24-25H2,1-5H3
• InChIKey: HTJWGYOPLIJRCG-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.03
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-methyl-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-methyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole (CID 137413744) is 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-methyl-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-methyl-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-methyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole is CCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCC)(CCC)c4cc(C)ccc4-5)c4nsnc34)s2)c(F)c1.

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

The InChIKey is HTJWGYOPLIJRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49FN2S2/c1-6-10-11-30(9-4)13-14-31-15-18-36(40(46)27-31)41-22-23-42(49-41)37-21-20-33(43-44(37)48-50-47-43)32-16-19-35-34-17-12-29(5)26-38(34)45(24-7-2,25-8-3)39(35)28-32/h12,15-23,26-28,30H,6-11,13-14,24-25H2,1-5H3.

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

4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(7-methyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 701.03 g/mol, XLogP of 14.22, 14 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-methyl-9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 137413744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).