5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid

C39H46O4S2 — CID 101211871

IUPAC5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C(=O)O)s3)ccc2-c2ccc(-c3ccc(C(=O)O)s3)cc21
InChIInChI=1S/C39H46O4S2/c1-3-5-7-9-11-13-23-39(24-14-12-10-8-6-4-2)31-25-27(33-19-21-35(44-33)37(40)41)15-17-29(31)30-18-16-28(26-32(30)39)34-20-22-36(45-34)38(42)43/h15-22,25-26H,3-14,23-24H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyYZTSISVYMVSFOG-UHFFFAOYSA-N
MW642.93 g/mol
LogP12.31
Rot. Bonds18

About 5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid

5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid (PubChem CID 101211871) has the molecular formula C39H46O4S2 and a molecular weight of 642.93 g/mol. Its IUPAC name is 5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid
PubChem CID101211871
Molecular FormulaC39H46O4S2
Molecular Weight642.93 g/mol
Exact Mass642.28
IUPAC Name5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C(=O)O)s3)ccc2-c2ccc(-c3ccc(C(=O)O)s3)cc21
InChIInChI=1S/C39H46O4S2/c1-3-5-7-9-11-13-23-39(24-14-12-10-8-6-4-2)31-25-27(33-19-21-35(44-33)37(40)41)15-17-29(31)30-18-16-28(26-32(30)39)34-20-22-36(45-34)38(42)43/h15-22,25-26H,3-14,23-24H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyYZTSISVYMVSFOG-UHFFFAOYSA-N
XLogP12.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.93
LogP ≤ 512.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
CID 90059203
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2-bromo-5-[5-[5-[7-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102154439
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene
CID 137380526
2-[5-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-5-[7-[5-[5-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophene
CID 102526876
2-(4-octoxyphenyl)-5-[7-[5-[5-[7-[5-[5-[7-[5-(4-octoxyphenyl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophene
CID 102048532
2-(5-hexylthiophen-2-yl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene;2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-[5-[7-(5-methylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 159312204

Frequently Asked Questions

What is the IUPAC name of 5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid (CID 101211871) is 5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C(=O)O)s3)ccc2-c2ccc(-c3ccc(C(=O)O)s3)cc21.
What is the InChIKey of 5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid?
The InChIKey is YZTSISVYMVSFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O4S2/c1-3-5-7-9-11-13-23-39(24-14-12-10-8-6-4-2)31-25-27(33-19-21-35(44-33)37(40)41)15-17-29(31)30-18-16-28(26-32(30)39)34-20-22-36(45-34)38(42)43/h15-22,25-26H,3-14,23-24H2,1-2H3,(H,40,41)(H,42,43).
What are the key properties of 5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid?
5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid has a molecular weight of 642.93 g/mol, XLogP of 12.31, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 101211871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).