2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene

C48H86S2 — CID 24746555

IUPAC2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene
SMILESCCCCCCCCCCCCCCCCCCCCc1ccc(-c2ccc(CC(CCCCCCCC)CCCCCCCCCC)s2)s1
InChIInChI=1S/C48H86S2/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-29-32-35-38-45-39-41-47(49-45)48-42-40-46(50-48)43-44(36-33-30-15-12-9-6-3)37-34-31-28-17-14-11-8-5-2/h39-42,44H,4-38,43H2,1-3H3
InChIKeyGXTVJQHAZFNFAG-UHFFFAOYSA-N
MW727.35 g/mol
LogP18.50
Rot. Bonds38

About 2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene

2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene (PubChem CID 24746555) has the molecular formula C48H86S2 and a molecular weight of 727.35 g/mol. Its IUPAC name is 2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene
PubChem CID24746555
Molecular FormulaC48H86S2
Molecular Weight727.35 g/mol
Exact Mass726.62
IUPAC Name2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene
SMILESCCCCCCCCCCCCCCCCCCCCc1ccc(-c2ccc(CC(CCCCCCCC)CCCCCCCCCC)s2)s1
InChIInChI=1S/C48H86S2/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-29-32-35-38-45-39-41-47(49-45)48-42-40-46(50-48)43-44(36-33-30-15-12-9-6-3)37-34-31-28-17-14-11-8-5-2/h39-42,44H,4-38,43H2,1-3H3
InChIKeyGXTVJQHAZFNFAG-UHFFFAOYSA-N
XLogP18.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.35
LogP ≤ 518.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[5-[5-[5-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746553
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene
CID 123248054
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
5-(5-octylthiophen-2-yl)thiophen-2-amine
CID 145051414
4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 127255921
2,5-diheptylthiophene
CID 607114
2-(2-hexyldecyl)-5-(2-thiophen-2-ylthiophen-3-yl)thiophene
CID 132553170
[5-(5-icosylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 24744286
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102308200
2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene
CID 102511967

Frequently Asked Questions

What is the IUPAC name of 2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene?
The IUPAC name of 2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene (CID 24746555) is 2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene.
What is the SMILES notation for 2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene?
The canonical SMILES for 2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene is CCCCCCCCCCCCCCCCCCCCc1ccc(-c2ccc(CC(CCCCCCCC)CCCCCCCCCC)s2)s1.
What is the InChIKey of 2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene?
The InChIKey is GXTVJQHAZFNFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H86S2/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-29-32-35-38-45-39-41-47(49-45)48-42-40-46(50-48)43-44(36-33-30-15-12-9-6-3)37-34-31-28-17-14-11-8-5-2/h39-42,44H,4-38,43H2,1-3H3.
What are the key properties of 2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene?
2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene has a molecular weight of 727.35 g/mol, XLogP of 18.50, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene is sourced from PubChem (CID 24746555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).