4,5-bis(5-hexylthiophen-2-yl)thiophene-2-carbaldehyde

C25H32OS3 — CID 71402365

IUPAC4,5-bis(5-hexylthiophen-2-yl)thiophene-2-carbaldehyde
SMILESCCCCCCc1ccc(-c2cc(C=O)sc2-c2ccc(CCCCCC)s2)s1
InChIInChI=1S/C25H32OS3/c1-3-5-7-9-11-19-13-15-23(27-19)22-17-21(18-26)29-25(22)24-16-14-20(28-24)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3
InChIKeyWNWFXFANVPHYSC-UHFFFAOYSA-N
MW444.73 g/mol
LogP9.26
Rot. Bonds13

About 4,5-bis(5-hexylthiophen-2-yl)thiophene-2-carbaldehyde

4,5-bis(5-hexylthiophen-2-yl)thiophene-2-carbaldehyde (PubChem CID 71402365) has the molecular formula C25H32OS3 and a molecular weight of 444.73 g/mol. Its IUPAC name is 4,5-bis(5-hexylthiophen-2-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name4,5-bis(5-hexylthiophen-2-yl)thiophene-2-carbaldehyde
PubChem CID71402365
Molecular FormulaC25H32OS3
Molecular Weight444.73 g/mol
Exact Mass444.16
IUPAC Name4,5-bis(5-hexylthiophen-2-yl)thiophene-2-carbaldehyde
SMILESCCCCCCc1ccc(-c2cc(C=O)sc2-c2ccc(CCCCCC)s2)s1
InChIInChI=1S/C25H32OS3/c1-3-5-7-9-11-19-13-15-23(27-19)22-17-21(18-26)29-25(22)24-16-14-20(28-24)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3
InChIKeyWNWFXFANVPHYSC-UHFFFAOYSA-N
XLogP9.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.73
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,2':5',2''-Terthiophene)-5-carboxaldehyde
CID 454742
5-Phenylthiophene-2-carbaldehyde
CID 177053
5-[5-(4-Formylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde
CID 9972316
(2,2':5',2''-Terthiophene)-5,5''-dicarboxaldehyde
CID 4389805
5-(5-Methylthiophen-2-yl)thiophene-2-carbaldehyde
CID 4987278
5-(5-Thiophen-2-ylthiophen-2-yl)thiophene-3-carbaldehyde
CID 44313051
5-[2-(5-Formylthiophen-2-yl)butan-2-yl]thiophene-2-carbaldehyde
CID 619307
5-(4-Methylphenyl)thiophene-2-carbaldehyde
CID 3587171
5-Phenylthiophene-3-carbaldehyde
CID 12941344
Thieno[2,3-b]thiophene-2,5-dicarboxaldehyde
CID 97046960
(3-Benzylthiophen-2-yl)-thiophen-2-ylmethanone
CID 264379
5-(Thiophen-2-YL)thiophene-3-carbaldehyde
CID 10878039

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(5-hexylthiophen-2-yl)thiophene-2-carbaldehyde?
The IUPAC name of 4,5-bis(5-hexylthiophen-2-yl)thiophene-2-carbaldehyde (CID 71402365) is 4,5-bis(5-hexylthiophen-2-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 4,5-bis(5-hexylthiophen-2-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 4,5-bis(5-hexylthiophen-2-yl)thiophene-2-carbaldehyde is CCCCCCc1ccc(-c2cc(C=O)sc2-c2ccc(CCCCCC)s2)s1.
What is the InChIKey of 4,5-bis(5-hexylthiophen-2-yl)thiophene-2-carbaldehyde?
The InChIKey is WNWFXFANVPHYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32OS3/c1-3-5-7-9-11-19-13-15-23(27-19)22-17-21(18-26)29-25(22)24-16-14-20(28-24)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3.
What are the key properties of 4,5-bis(5-hexylthiophen-2-yl)thiophene-2-carbaldehyde?
4,5-bis(5-hexylthiophen-2-yl)thiophene-2-carbaldehyde has a molecular weight of 444.73 g/mol, XLogP of 9.26, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(5-hexylthiophen-2-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 71402365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).