2,5-bis(9,9-dioctylfluoren-2-yl)thiophene

C62H84S — CID 122383258

IUPAC2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)s3)cc21
InChIInChI=1S/C62H84S/c1-5-9-13-17-21-29-43-61(44-30-22-18-14-10-6-2)55-35-27-25-33-51(55)53-39-37-49(47-57(53)61)59-41-42-60(63-59)50-38-40-54-52-34-26-28-36-56(52)62(58(54)48-50,45-31-23-19-15-11-7-3)46-32-24-20-16-12-8-4/h25-28,33-42,47-48H,5-24,29-32,43-46H2,1-4H3
InChIKeyABWAULFYDJJHQD-UHFFFAOYSA-N
MW861.42 g/mol
LogP20.62
Rot. Bonds30

About 2,5-bis(9,9-dioctylfluoren-2-yl)thiophene

2,5-bis(9,9-dioctylfluoren-2-yl)thiophene (PubChem CID 122383258) has the molecular formula C62H84S and a molecular weight of 861.42 g/mol. Its IUPAC name is 2,5-bis(9,9-dioctylfluoren-2-yl)thiophene.

Molecular Properties

Compound Name2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
PubChem CID122383258
Molecular FormulaC62H84S
Molecular Weight861.42 g/mol
Exact Mass860.63
IUPAC Name2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)s3)cc21
InChIInChI=1S/C62H84S/c1-5-9-13-17-21-29-43-61(44-30-22-18-14-10-6-2)55-35-27-25-33-51(55)53-39-37-49(47-57(53)61)59-41-42-60(63-59)50-38-40-54-52-34-26-28-36-56(52)62(58(54)48-50,45-31-23-19-15-11-7-3)46-32-24-20-16-12-8-4/h25-28,33-42,47-48H,5-24,29-32,43-46H2,1-4H3
InChIKeyABWAULFYDJJHQD-UHFFFAOYSA-N
XLogP20.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.42
LogP ≤ 520.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
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-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
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
4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-9-[5-[7-[5-[4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 101390581

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(9,9-dioctylfluoren-2-yl)thiophene?
The IUPAC name of 2,5-bis(9,9-dioctylfluoren-2-yl)thiophene (CID 122383258) is 2,5-bis(9,9-dioctylfluoren-2-yl)thiophene.
What is the SMILES notation for 2,5-bis(9,9-dioctylfluoren-2-yl)thiophene?
The canonical SMILES for 2,5-bis(9,9-dioctylfluoren-2-yl)thiophene is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)s3)cc21.
What is the InChIKey of 2,5-bis(9,9-dioctylfluoren-2-yl)thiophene?
The InChIKey is ABWAULFYDJJHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H84S/c1-5-9-13-17-21-29-43-61(44-30-22-18-14-10-6-2)55-35-27-25-33-51(55)53-39-37-49(47-57(53)61)59-41-42-60(63-59)50-38-40-54-52-34-26-28-36-56(52)62(58(54)48-50,45-31-23-19-15-11-7-3)46-32-24-20-16-12-8-4/h25-28,33-42,47-48H,5-24,29-32,43-46H2,1-4H3.
What are the key properties of 2,5-bis(9,9-dioctylfluoren-2-yl)thiophene?
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene has a molecular weight of 861.42 g/mol, XLogP of 20.62, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(9,9-dioctylfluoren-2-yl)thiophene is sourced from PubChem (CID 122383258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).