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

C38H46F2O2S — CID 59270694

IUPAC5,5-difluoro-1-methyl-3-(7-methyl-9,9-dioctylfluoren-2-yl)cyclopenta[c]thiophene-4,6-dione
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(C)c4c3C(=O)C(F)(F)C4=O)cc21
InChIInChI=1S/C38H46F2O2S/c1-5-7-9-11-13-15-21-37(22-16-14-12-10-8-6-2)30-23-25(3)17-19-28(30)29-20-18-27(24-31(29)37)34-33-32(26(4)43-34)35(41)38(39,40)36(33)42/h17-20,23-24H,5-16,21-22H2,1-4H3
InChIKeyONLYFBROIIAFJS-UHFFFAOYSA-N
MW604.85 g/mol
LogP11.81
Rot. Bonds15

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

5,5-difluoro-1-methyl-3-(7-methyl-9,9-dioctylfluoren-2-yl)cyclopenta[c]thiophene-4,6-dione (PubChem CID 59270694) has the molecular formula C38H46F2O2S and a molecular weight of 604.85 g/mol. Its IUPAC name is 5,5-difluoro-1-methyl-3-(7-methyl-9,9-dioctylfluoren-2-yl)cyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name5,5-difluoro-1-methyl-3-(7-methyl-9,9-dioctylfluoren-2-yl)cyclopenta[c]thiophene-4,6-dione
PubChem CID59270694
Molecular FormulaC38H46F2O2S
Molecular Weight604.85 g/mol
Exact Mass604.32
IUPAC Name5,5-difluoro-1-methyl-3-(7-methyl-9,9-dioctylfluoren-2-yl)cyclopenta[c]thiophene-4,6-dione
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(C)c4c3C(=O)C(F)(F)C4=O)cc21
InChIInChI=1S/C38H46F2O2S/c1-5-7-9-11-13-15-21-37(22-16-14-12-10-8-6-2)30-23-25(3)17-19-28(30)29-20-18-27(24-31(29)37)34-33-32(26(4)43-34)35(41)38(39,40)36(33)42/h17-20,23-24H,5-16,21-22H2,1-4H3
InChIKeyONLYFBROIIAFJS-UHFFFAOYSA-N
XLogP11.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.85
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-methyl-3-(7-methyl-9,9-dioctylfluoren-2-yl)cyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 5,5-difluoro-1-methyl-3-(7-methyl-9,9-dioctylfluoren-2-yl)cyclopenta[c]thiophene-4,6-dione (CID 59270694) is 5,5-difluoro-1-methyl-3-(7-methyl-9,9-dioctylfluoren-2-yl)cyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for 5,5-difluoro-1-methyl-3-(7-methyl-9,9-dioctylfluoren-2-yl)cyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 5,5-difluoro-1-methyl-3-(7-methyl-9,9-dioctylfluoren-2-yl)cyclopenta[c]thiophene-4,6-dione is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(C)c4c3C(=O)C(F)(F)C4=O)cc21.
What is the InChIKey of 5,5-difluoro-1-methyl-3-(7-methyl-9,9-dioctylfluoren-2-yl)cyclopenta[c]thiophene-4,6-dione?
The InChIKey is ONLYFBROIIAFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F2O2S/c1-5-7-9-11-13-15-21-37(22-16-14-12-10-8-6-2)30-23-25(3)17-19-28(30)29-20-18-27(24-31(29)37)34-33-32(26(4)43-34)35(41)38(39,40)36(33)42/h17-20,23-24H,5-16,21-22H2,1-4H3.
What are the key properties of 5,5-difluoro-1-methyl-3-(7-methyl-9,9-dioctylfluoren-2-yl)cyclopenta[c]thiophene-4,6-dione?
5,5-difluoro-1-methyl-3-(7-methyl-9,9-dioctylfluoren-2-yl)cyclopenta[c]thiophene-4,6-dione has a molecular weight of 604.85 g/mol, XLogP of 11.81, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-methyl-3-(7-methyl-9,9-dioctylfluoren-2-yl)cyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 59270694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).