2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene

C70H88S3 — CID 71413070

IUPAC2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6ccccc6-7)s5)s4)s3)cc21
InChIInChI=1S/C70H88S3/c1-5-9-13-17-21-29-47-69(48-30-22-18-14-10-6-2)59-35-27-25-33-55(59)57-39-37-53(51-61(57)69)63-41-43-65(71-63)67-45-46-68(73-67)66-44-42-64(72-66)54-38-40-58-56-34-26-28-36-60(56)70(62(58)52-54,49-31-23-19-15-11-7-3)50-32-24-20-16-12-8-4/h25-28,33-46,51-52H,5-24,29-32,47-50H2,1-4H3
InChIKeyZWIJOOCIGZJMIZ-UHFFFAOYSA-N
MW1025.67 g/mol
LogP24.07
Rot. Bonds32

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

2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene (PubChem CID 71413070) has the molecular formula C70H88S3 and a molecular weight of 1025.67 g/mol. Its IUPAC name is 2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
PubChem CID71413070
Molecular FormulaC70H88S3
Molecular Weight1025.67 g/mol
Exact Mass1024.60
IUPAC Name2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6ccccc6-7)s5)s4)s3)cc21
InChIInChI=1S/C70H88S3/c1-5-9-13-17-21-29-47-69(48-30-22-18-14-10-6-2)59-35-27-25-33-55(59)57-39-37-53(51-61(57)69)63-41-43-65(71-63)67-45-46-68(73-67)66-44-42-64(72-66)54-38-40-58-56-34-26-28-36-60(56)70(62(58)52-54,49-31-23-19-15-11-7-3)50-32-24-20-16-12-8-4/h25-28,33-46,51-52H,5-24,29-32,47-50H2,1-4H3
InChIKeyZWIJOOCIGZJMIZ-UHFFFAOYSA-N
XLogP24.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.67
LogP ≤ 524.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
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
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-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene
CID 137380526
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
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-(9,9-dipropylfluoren-2-yl)-5-[5-[7-[5-[5-(9,9-dipropylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophene
CID 101479734
2-(9,9-dipropylfluoren-2-yl)-5-[5-[7-[5-[5-[7-[5-[5-(9,9-dipropylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophene
CID 101479733

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene?
The IUPAC name of 2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene (CID 71413070) is 2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene.
What is the SMILES notation for 2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene?
The canonical SMILES for 2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6ccccc6-7)s5)s4)s3)cc21.
What is the InChIKey of 2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene?
The InChIKey is ZWIJOOCIGZJMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H88S3/c1-5-9-13-17-21-29-47-69(48-30-22-18-14-10-6-2)59-35-27-25-33-55(59)57-39-37-53(51-61(57)69)63-41-43-65(71-63)67-45-46-68(73-67)66-44-42-64(72-66)54-38-40-58-56-34-26-28-36-60(56)70(62(58)52-54,49-31-23-19-15-11-7-3)50-32-24-20-16-12-8-4/h25-28,33-46,51-52H,5-24,29-32,47-50H2,1-4H3.
What are the key properties of 2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene?
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene has a molecular weight of 1025.67 g/mol, XLogP of 24.07, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene is sourced from PubChem (CID 71413070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).