3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene

C70H78O4S6 — CID 102098202

IUPAC3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene
SMILESCCCCCCCCCCOc1ccc2cc(COCCc3cc(-c4cccs4)sc3-c3cccs3)ccc2c1-c1c(OCCCCCCCCCC)ccc2cc(COCCc3cc(-c4cccs4)sc3-c3cccs3)ccc12
InChIInChI=1S/C70H78O4S6/c1-3-5-7-9-11-13-15-17-37-73-59-33-29-53-45-51(49-71-39-35-55-47-65(61-23-19-41-75-61)79-69(55)63-25-21-43-77-63)27-31-57(53)67(59)68-58-32-28-52(46-54(58)30-34-60(68)74-38-18-16-14-12-10-8-6-4-2)50-72-40-36-56-48-66(62-24-20-42-76-62)80-70(56)64-26-22-44-78-64/h19-34,41-48H,3-18,35-40,49-50H2,1-2H3
InChIKeyWZCWNDGAFFPQQQ-UHFFFAOYSA-N
MW1175.79 g/mol
LogP23.25
Rot. Bonds35

About 3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene

3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene (PubChem CID 102098202) has the molecular formula C70H78O4S6 and a molecular weight of 1175.79 g/mol. Its IUPAC name is 3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene.

Molecular Properties

Compound Name3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene
PubChem CID102098202
Molecular FormulaC70H78O4S6
Molecular Weight1175.79 g/mol
Exact Mass1174.42
IUPAC Name3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene
SMILESCCCCCCCCCCOc1ccc2cc(COCCc3cc(-c4cccs4)sc3-c3cccs3)ccc2c1-c1c(OCCCCCCCCCC)ccc2cc(COCCc3cc(-c4cccs4)sc3-c3cccs3)ccc12
InChIInChI=1S/C70H78O4S6/c1-3-5-7-9-11-13-15-17-37-73-59-33-29-53-45-51(49-71-39-35-55-47-65(61-23-19-41-75-61)79-69(55)63-25-21-43-77-63)27-31-57(53)67(59)68-58-32-28-52(46-54(58)30-34-60(68)74-38-18-16-14-12-10-8-6-4-2)50-72-40-36-56-48-66(62-24-20-42-76-62)80-70(56)64-26-22-44-78-64/h19-34,41-48H,3-18,35-40,49-50H2,1-2H3
InChIKeyWZCWNDGAFFPQQQ-UHFFFAOYSA-N
XLogP23.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001175.79
LogP ≤ 523.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene with MolForge

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Related Compounds

3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene
CID 102299483
3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
2-(2,6-dioctoxyphenyl)thiophene
CID 129070444
3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
CID 132551010
2-(octoxymethyl)naphthalene
CID 101192870
6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene
CID 102477251
[5-[3-butyl-5-[4-butyl-5-[5-(4-butyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-trimethylsilane
CID 10700156
3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene
CID 101104618
7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 141443741
benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate
CID 101055827
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
2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene
CID 169014058

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene?
The IUPAC name of 3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene (CID 102098202) is 3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene.
What is the SMILES notation for 3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene?
The canonical SMILES for 3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene is CCCCCCCCCCOc1ccc2cc(COCCc3cc(-c4cccs4)sc3-c3cccs3)ccc2c1-c1c(OCCCCCCCCCC)ccc2cc(COCCc3cc(-c4cccs4)sc3-c3cccs3)ccc12.
What is the InChIKey of 3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene?
The InChIKey is WZCWNDGAFFPQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H78O4S6/c1-3-5-7-9-11-13-15-17-37-73-59-33-29-53-45-51(49-71-39-35-55-47-65(61-23-19-41-75-61)79-69(55)63-25-21-43-77-63)27-31-57(53)67(59)68-58-32-28-52(46-54(58)30-34-60(68)74-38-18-16-14-12-10-8-6-4-2)50-72-40-36-56-48-66(62-24-20-42-76-62)80-70(56)64-26-22-44-78-64/h19-34,41-48H,3-18,35-40,49-50H2,1-2H3.
What are the key properties of 3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene?
3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene has a molecular weight of 1175.79 g/mol, XLogP of 23.25, 35 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene is sourced from PubChem (CID 102098202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).