3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione

C36H54O3S2 — CID 122398344

IUPAC3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione
SMILESCCCCCCCCCCCCc1ccc(C2=C(c3ccc(CCCCCCCCCCCC)s3)C(=O)OC2=O)s1
InChIInChI=1S/C36H54O3S2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-27-31(40-29)33-34(36(38)39-35(33)37)32-28-26-30(41-32)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyKMTLANDCUYVCKE-UHFFFAOYSA-N
MW598.96 g/mol
LogP11.73
Rot. Bonds24

About 3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione

3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione (PubChem CID 122398344) has the molecular formula C36H54O3S2 and a molecular weight of 598.96 g/mol. Its IUPAC name is 3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione.

Molecular Properties

Compound Name3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione
PubChem CID122398344
Molecular FormulaC36H54O3S2
Molecular Weight598.96 g/mol
Exact Mass598.35
IUPAC Name3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione
SMILESCCCCCCCCCCCCc1ccc(C2=C(c3ccc(CCCCCCCCCCCC)s3)C(=O)OC2=O)s1
InChIInChI=1S/C36H54O3S2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-27-31(40-29)33-34(36(38)39-35(33)37)32-28-26-30(41-32)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyKMTLANDCUYVCKE-UHFFFAOYSA-N
XLogP11.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.96
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

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
2,5-diheptylthiophene
CID 607114
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
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
5-(5-octylthiophen-2-yl)thiophen-2-amine
CID 145051414
2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene
CID 102511967
2,2,5,5-tetrafluoro-3,6-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentalene-1,4-dione
CID 177412736
2-(5-tridecylthiophen-2-yl)pyridine
CID 24787944
2-(5-hexylthiophen-2-yl)-1H-pyrrole
CID 129149292
2-dodecyl-5-ethylthiophene
CID 528251
[5-(5-icosylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 24744286
3-(5-hexylthiophen-2-yl)pyridine
CID 122397866

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione?
The IUPAC name of 3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione (CID 122398344) is 3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione.
What is the SMILES notation for 3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione?
The canonical SMILES for 3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione is CCCCCCCCCCCCc1ccc(C2=C(c3ccc(CCCCCCCCCCCC)s3)C(=O)OC2=O)s1.
What is the InChIKey of 3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione?
The InChIKey is KMTLANDCUYVCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O3S2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-27-31(40-29)33-34(36(38)39-35(33)37)32-28-26-30(41-32)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3.
What are the key properties of 3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione?
3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione has a molecular weight of 598.96 g/mol, XLogP of 11.73, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione is sourced from PubChem (CID 122398344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).