5,5-difluoro-3-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione

C46H50F2O2S3 — CID 59270691

About 5,5-difluoro-3-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione

5,5-difluoro-3-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione (PubChem CID 59270691) has the molecular formula C46H50F2O2S3 and a molecular weight of 769.10 g/mol. Its IUPAC name is 5,5-difluoro-3-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione.

Molecular Properties

• Compound Name: 5,5-difluoro-3-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione
• PubChem CID: 59270691
• Molecular Formula: C46H50F2O2S3
• Molecular Weight: 769.10 g/mol
• Exact Mass: 768.29
• IUPAC Name: 5,5-difluoro-3-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4sc(-c5ccc(C)s5)c5c4C(=O)C(F)(F)C5=O)s3)cc21
• InChI: InChI=1S/C46H50F2O2S3/c1-5-7-9-11-13-15-25-45(26-16-14-12-10-8-6-2)34-27-29(3)17-20-32(34)33-21-19-31(28-35(33)45)36-23-24-38(52-36)42-40-39(43(49)46(47,48)44(40)50)41(53-42)37-22-18-30(4)51-37/h17-24,27-28H,5-16,25-26H2,1-4H3
• InChIKey: SUSIMMPJUNOONH-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 34.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.10
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione?

The IUPAC name of 5,5-difluoro-3-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione (CID 59270691) is 5,5-difluoro-3-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione.

What is the SMILES notation for 5,5-difluoro-3-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione?

The canonical SMILES for 5,5-difluoro-3-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4sc(-c5ccc(C)s5)c5c4C(=O)C(F)(F)C5=O)s3)cc21.

What is the InChIKey of 5,5-difluoro-3-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione?

The InChIKey is SUSIMMPJUNOONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F2O2S3/c1-5-7-9-11-13-15-25-45(26-16-14-12-10-8-6-2)34-27-29(3)17-20-32(34)33-21-19-31(28-35(33)45)36-23-24-38(52-36)42-40-39(43(49)46(47,48)44(40)50)41(53-42)37-22-18-30(4)51-37/h17-24,27-28H,5-16,25-26H2,1-4H3.

What are the key properties of 5,5-difluoro-3-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione?

5,5-difluoro-3-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione has a molecular weight of 769.10 g/mol, XLogP of 15.27, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-difluoro-3-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 59270691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).