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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Related Compounds

2-bromo-5-[3-hexadecyl-5-[5-[5-[3-hexadecyl-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]thiophen-2-yl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]thiophen-2-yl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene
CID 102263647
2-[4-hexadecyl-5-[5-[5-[4-hexadecyl-5-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]thiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]thiophen-2-yl]-5-[5-[3-hexadecyl-5-[5-[5-[3-hexadecyl-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]thiophen-2-yl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]thiophen-2-yl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophen-2-yl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]thiophene
CID 102263648
S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate
CID 101025709
4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 100938452
octyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-3-octoxy-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
CID 102229301
5-[5-[5-[5-[3-[5-[5-[5-(5-bromo-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]propyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbaldehyde
CID 11528219
2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate
CID 121369348
CID 11285664
CID 11285664
5-[5-(5-formylfuran-2-yl)-4-hexylthiophen-2-yl]furan-2-carbaldehyde
CID 132550017
3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene
CID 101104618
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58239839

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).