4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde

C29H34OS4 — CID 58098322

IUPAC4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(C=O)cc3CCCCCC)s2)s1
InChIInChI=1S/C29H34OS4/c1-3-5-7-9-11-21-17-18-31-28(21)26-15-13-24(33-26)25-14-16-27(34-25)29-22(12-10-8-6-4-2)19-23(20-30)32-29/h13-20H,3-12H2,1-2H3
InChIKeyUWNHHMSWTWDEAR-UHFFFAOYSA-N
MW526.86 g/mol
LogP10.99
Rot. Bonds14

About 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde

4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 58098322) has the molecular formula C29H34OS4 and a molecular weight of 526.86 g/mol. Its IUPAC name is 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
PubChem CID58098322
Molecular FormulaC29H34OS4
Molecular Weight526.86 g/mol
Exact Mass526.15
IUPAC Name4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(C=O)cc3CCCCCC)s2)s1
InChIInChI=1S/C29H34OS4/c1-3-5-7-9-11-21-17-18-31-28(21)26-15-13-24(33-26)25-14-16-27(34-25)29-22(12-10-8-6-4-2)19-23(20-30)32-29/h13-20H,3-12H2,1-2H3
InChIKeyUWNHHMSWTWDEAR-UHFFFAOYSA-N
XLogP10.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.86
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde (CID 58098322) is 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde is CCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(C=O)cc3CCCCCC)s2)s1.
What is the InChIKey of 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The InChIKey is UWNHHMSWTWDEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34OS4/c1-3-5-7-9-11-21-17-18-31-28(21)26-15-13-24(33-26)25-14-16-27(34-25)29-22(12-10-8-6-4-2)19-23(20-30)32-29/h13-20H,3-12H2,1-2H3.
What are the key properties of 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 526.86 g/mol, XLogP of 10.99, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 58098322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).