2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene

C30H40S4 — CID 71014668

IUPAC2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
SMILESCCCCCCCCc1ccc(-c2cc3sc(-c4ccc(CCCCCCCC)s4)cc3s2)s1
InChIInChI=1S/C30H40S4/c1-3-5-7-9-11-13-15-23-17-19-25(31-23)27-21-29-30(33-27)22-28(34-29)26-20-18-24(32-26)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3
InChIKeyKXMHLALKOQABNA-UHFFFAOYSA-N
MW528.92 g/mol
LogP12.23
Rot. Bonds16

About 2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene

2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene (PubChem CID 71014668) has the molecular formula C30H40S4 and a molecular weight of 528.92 g/mol. Its IUPAC name is 2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene.

Molecular Properties

Compound Name2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
PubChem CID71014668
Molecular FormulaC30H40S4
Molecular Weight528.92 g/mol
Exact Mass528.20
IUPAC Name2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
SMILESCCCCCCCCc1ccc(-c2cc3sc(-c4ccc(CCCCCCCC)s4)cc3s2)s1
InChIInChI=1S/C30H40S4/c1-3-5-7-9-11-13-15-23-17-19-25(31-23)27-21-29-30(33-27)22-28(34-29)26-20-18-24(32-26)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3
InChIKeyKXMHLALKOQABNA-UHFFFAOYSA-N
XLogP12.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.92
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86020599
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-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-benzothiophene
CID 71418336
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
5-(5-octylthiophen-2-yl)thiophen-2-amine
CID 145051414
2-dodecyl-5-ethylthiophene
CID 528251
3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
CID 59489217
[5-(5-icosylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 24744286
5-[5-[3,5-bis[5-[4,5-bis(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(5-hexylthiophen-2-yl)thiophene
CID 101383474
2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol
CID 640124
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 2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene?
The IUPAC name of 2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene (CID 71014668) is 2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene.
What is the SMILES notation for 2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene?
The canonical SMILES for 2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene is CCCCCCCCc1ccc(-c2cc3sc(-c4ccc(CCCCCCCC)s4)cc3s2)s1.
What is the InChIKey of 2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene?
The InChIKey is KXMHLALKOQABNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40S4/c1-3-5-7-9-11-13-15-23-17-19-25(31-23)27-21-29-30(33-27)22-28(34-29)26-20-18-24(32-26)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3.
What are the key properties of 2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene?
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene has a molecular weight of 528.92 g/mol, XLogP of 12.23, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene is sourced from PubChem (CID 71014668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).