5-[5-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde

C49H78O12S3 — CID 102198712

IUPAC5-[5-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCc1cc(-c2sc(C=O)cc2COCCOCCOCCOCCOC)sc1-c1sc(C=O)cc1COCCOCCOCCOCCOC
InChIInChI=1S/C49H78O12S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-41-36-46(47-42(34-44(37-50)62-47)39-60-32-30-58-28-26-56-24-22-54-20-18-52-2)64-48(41)49-43(35-45(38-51)63-49)40-61-33-31-59-29-27-57-25-23-55-21-19-53-3/h34-38H,4-33,39-40H2,1-3H3
InChIKeyMFBBOILFEWZLQW-UHFFFAOYSA-N
MW955.35 g/mol
LogP10.89
Rot. Bonds46

About 5-[5-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde

5-[5-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde (PubChem CID 102198712) has the molecular formula C49H78O12S3 and a molecular weight of 955.35 g/mol. Its IUPAC name is 5-[5-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde
PubChem CID102198712
Molecular FormulaC49H78O12S3
Molecular Weight955.35 g/mol
Exact Mass954.47
IUPAC Name5-[5-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCc1cc(-c2sc(C=O)cc2COCCOCCOCCOCCOC)sc1-c1sc(C=O)cc1COCCOCCOCCOCCOC
InChIInChI=1S/C49H78O12S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-41-36-46(47-42(34-44(37-50)62-47)39-60-32-30-58-28-26-56-24-22-54-20-18-52-2)64-48(41)49-43(35-45(38-51)63-49)40-61-33-31-59-29-27-57-25-23-55-21-19-53-3/h34-38H,4-33,39-40H2,1-3H3
InChIKeyMFBBOILFEWZLQW-UHFFFAOYSA-N
XLogP10.89
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds46
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.35
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde (CID 102198712) is 5-[5-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde is CCCCCCCCCCCCCCCc1cc(-c2sc(C=O)cc2COCCOCCOCCOCCOC)sc1-c1sc(C=O)cc1COCCOCCOCCOCCOC.
What is the InChIKey of 5-[5-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde?
The InChIKey is MFBBOILFEWZLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H78O12S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-41-36-46(47-42(34-44(37-50)62-47)39-60-32-30-58-28-26-56-24-22-54-20-18-52-2)64-48(41)49-43(35-45(38-51)63-49)40-61-33-31-59-29-27-57-25-23-55-21-19-53-3/h34-38H,4-33,39-40H2,1-3H3.
What are the key properties of 5-[5-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde?
5-[5-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde has a molecular weight of 955.35 g/mol, XLogP of 10.89, 46 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-formyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-pentadecylthiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 102198712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).