3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene

C26H40S2 — CID 100947232

IUPAC3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene
SMILESCCCCc1csc(/C=C/c2scc(CCCC)c2CCCC)c1CCCC
InChIInChI=1S/C26H40S2/c1-5-9-13-21-19-27-25(23(21)15-11-7-3)17-18-26-24(16-12-8-4)22(20-28-26)14-10-6-2/h17-20H,5-16H2,1-4H3/b18-17+
InChIKeyJDUINQQJHDIBPL-ISLYRVAYSA-N
MW416.74 g/mol
LogP9.35
Rot. Bonds14

About 3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene

3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene (PubChem CID 100947232) has the molecular formula C26H40S2 and a molecular weight of 416.74 g/mol. Its IUPAC name is 3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene.

Molecular Properties

Compound Name3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene
PubChem CID100947232
Molecular FormulaC26H40S2
Molecular Weight416.74 g/mol
Exact Mass416.26
IUPAC Name3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene
SMILESCCCCc1csc(/C=C/c2scc(CCCC)c2CCCC)c1CCCC
InChIInChI=1S/C26H40S2/c1-5-9-13-21-19-27-25(23(21)15-11-7-3)17-18-26-24(16-12-8-4)22(20-28-26)14-10-6-2/h17-20H,5-16H2,1-4H3/b18-17+
InChIKeyJDUINQQJHDIBPL-ISLYRVAYSA-N
XLogP9.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.74
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
CID 44557184
3,4-dibutyl-2-ethynylthiophene
CID 11138657
(E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid
CID 102033609
1,2,3,4-tetrabutylbenzene
CID 11220391
2-[2-(3,4-diethylthiophen-2-yl)ethenyl]-3,4-diethyl-5-methylthiophene
CID 74046561
3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
ethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate
CID 101407383
3,4,5-tributylpyridine
CID 173010708
1,2,3-tributylbenzene;hydrate
CID 172716323
5-bromo-3-butyl-2-[(E)-2-(3-butylthiophen-2-yl)ethenyl]thiophene
CID 59141203
3,4-dibutoxy-2-[2-(3,4-dibutoxythiophen-2-yl)ethenyl]thiophene
CID 71346103

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene?
The IUPAC name of 3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene (CID 100947232) is 3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene.
What is the SMILES notation for 3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene?
The canonical SMILES for 3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene is CCCCc1csc(/C=C/c2scc(CCCC)c2CCCC)c1CCCC.
What is the InChIKey of 3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene?
The InChIKey is JDUINQQJHDIBPL-ISLYRVAYSA-N. The full InChI is InChI=1S/C26H40S2/c1-5-9-13-21-19-27-25(23(21)15-11-7-3)17-18-26-24(16-12-8-4)22(20-28-26)14-10-6-2/h17-20H,5-16H2,1-4H3/b18-17+.
What are the key properties of 3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene?
3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene has a molecular weight of 416.74 g/mol, XLogP of 9.35, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene is sourced from PubChem (CID 100947232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).