3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene

C30H44S3 — CID 91212420

IUPAC3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene
SMILESCCCCCCCCc1ccsc1-c1sc(-c2sccc2CCCCCCCC)c(C)c1C
InChIInChI=1S/C30H44S3/c1-5-7-9-11-13-15-17-25-19-21-31-29(25)27-23(3)24(4)28(33-27)30-26(20-22-32-30)18-16-14-12-10-8-6-2/h19-22H,5-18H2,1-4H3
InChIKeyOITJLWJHVBTTAQ-UHFFFAOYSA-N
MW500.88 g/mol
LogP11.63
Rot. Bonds16

About 3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene

3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene (PubChem CID 91212420) has the molecular formula C30H44S3 and a molecular weight of 500.88 g/mol. Its IUPAC name is 3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene
PubChem CID91212420
Molecular FormulaC30H44S3
Molecular Weight500.88 g/mol
Exact Mass500.26
IUPAC Name3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene
SMILESCCCCCCCCc1ccsc1-c1sc(-c2sccc2CCCCCCCC)c(C)c1C
InChIInChI=1S/C30H44S3/c1-5-7-9-11-13-15-17-25-19-21-31-29(25)27-23(3)24(4)28(33-27)30-26(20-22-32-30)18-16-14-12-10-8-6-2/h19-22H,5-18H2,1-4H3
InChIKeyOITJLWJHVBTTAQ-UHFFFAOYSA-N
XLogP11.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.88
LogP ≤ 511.63
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

3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene
CID 150204188
3-hexyl-2-[2-(3-hexylthiophen-2-yl)phenyl]thiophene
CID 141412615
1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene
CID 10667631
3-hexadecyl-2-phenylthiophene
CID 101022658
2-(4-bromophenyl)-3-hexylthiophene
CID 102310139
2,3-didodecylthiophene
CID 66897470
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610
(3-nonylthiophen-2-yl)phosphane
CID 21095664

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene?
The IUPAC name of 3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene (CID 91212420) is 3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene.
What is the SMILES notation for 3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene?
The canonical SMILES for 3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene is CCCCCCCCc1ccsc1-c1sc(-c2sccc2CCCCCCCC)c(C)c1C.
What is the InChIKey of 3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene?
The InChIKey is OITJLWJHVBTTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44S3/c1-5-7-9-11-13-15-17-25-19-21-31-29(25)27-23(3)24(4)28(33-27)30-26(20-22-32-30)18-16-14-12-10-8-6-2/h19-22H,5-18H2,1-4H3.
What are the key properties of 3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene?
3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene has a molecular weight of 500.88 g/mol, XLogP of 11.63, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene is sourced from PubChem (CID 91212420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).