5-(5-hexylthiophen-2-yl)-2-[5-[3-methoxy-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-3-carbaldehyde

C29H28O2S5 — CID 88949973

IUPAC5-(5-hexylthiophen-2-yl)-2-[5-[3-methoxy-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-3-carbaldehyde
SMILESCCCCCCc1ccc(-c2cc(C=O)c(-c3ccc(-c4sc(-c5ccc(C)s5)cc4OC)s3)s2)s1
InChIInChI=1S/C29H28O2S5/c1-4-5-6-7-8-20-10-12-23(33-20)26-15-19(17-30)28(35-26)24-13-14-25(34-24)29-21(31-3)16-27(36-29)22-11-9-18(2)32-22/h9-17H,4-8H2,1-3H3
InChIKeyKYMSEGFMNXFLEI-UHFFFAOYSA-N
MW568.88 g/mol
LogP10.91
Rot. Bonds11

About 5-(5-hexylthiophen-2-yl)-2-[5-[3-methoxy-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-3-carbaldehyde

5-(5-hexylthiophen-2-yl)-2-[5-[3-methoxy-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-3-carbaldehyde (PubChem CID 88949973) has the molecular formula C29H28O2S5 and a molecular weight of 568.88 g/mol. Its IUPAC name is 5-(5-hexylthiophen-2-yl)-2-[5-[3-methoxy-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-3-carbaldehyde.

Molecular Properties

Compound Name5-(5-hexylthiophen-2-yl)-2-[5-[3-methoxy-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-3-carbaldehyde
PubChem CID88949973
Molecular FormulaC29H28O2S5
Molecular Weight568.88 g/mol
Exact Mass568.07
IUPAC Name5-(5-hexylthiophen-2-yl)-2-[5-[3-methoxy-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-3-carbaldehyde
SMILESCCCCCCc1ccc(-c2cc(C=O)c(-c3ccc(-c4sc(-c5ccc(C)s5)cc4OC)s3)s2)s1
InChIInChI=1S/C29H28O2S5/c1-4-5-6-7-8-20-10-12-23(33-20)26-15-19(17-30)28(35-26)24-13-14-25(34-24)29-21(31-3)16-27(36-29)22-11-9-18(2)32-22/h9-17H,4-8H2,1-3H3
InChIKeyKYMSEGFMNXFLEI-UHFFFAOYSA-N
XLogP10.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.88
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-(5-hexylthiophen-2-yl)-2-[5-[3-methoxy-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-3-carbaldehyde?
The IUPAC name of 5-(5-hexylthiophen-2-yl)-2-[5-[3-methoxy-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-3-carbaldehyde (CID 88949973) is 5-(5-hexylthiophen-2-yl)-2-[5-[3-methoxy-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-3-carbaldehyde.
What is the SMILES notation for 5-(5-hexylthiophen-2-yl)-2-[5-[3-methoxy-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-3-carbaldehyde?
The canonical SMILES for 5-(5-hexylthiophen-2-yl)-2-[5-[3-methoxy-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-3-carbaldehyde is CCCCCCc1ccc(-c2cc(C=O)c(-c3ccc(-c4sc(-c5ccc(C)s5)cc4OC)s3)s2)s1.
What is the InChIKey of 5-(5-hexylthiophen-2-yl)-2-[5-[3-methoxy-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-3-carbaldehyde?
The InChIKey is KYMSEGFMNXFLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O2S5/c1-4-5-6-7-8-20-10-12-23(33-20)26-15-19(17-30)28(35-26)24-13-14-25(34-24)29-21(31-3)16-27(36-29)22-11-9-18(2)32-22/h9-17H,4-8H2,1-3H3.
What are the key properties of 5-(5-hexylthiophen-2-yl)-2-[5-[3-methoxy-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-3-carbaldehyde?
5-(5-hexylthiophen-2-yl)-2-[5-[3-methoxy-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-3-carbaldehyde has a molecular weight of 568.88 g/mol, XLogP of 10.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-hexylthiophen-2-yl)-2-[5-[3-methoxy-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-3-carbaldehyde is sourced from PubChem (CID 88949973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).