3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene

C66H88S6 — CID 102063392

IUPAC3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene
SMILESCCCCCCCCc1cc(/C=C/c2cccs2)sc1/C=C/c1sc(/C=C/c2cc(CCCCCCCC)c(/C=C/c3sc(/C=C/c4cccs4)cc3CCCCCCCC)s2)cc1CCCCCCCC
InChIInChI=1S/C66H88S6/c1-5-9-13-17-21-25-31-53-49-59(39-37-57-35-29-47-67-57)69-63(53)43-45-65-55(33-27-23-19-15-11-7-3)51-61(71-65)41-42-62-52-56(34-28-24-20-16-12-8-4)66(72-62)46-44-64-54(32-26-22-18-14-10-6-2)50-60(70-64)40-38-58-36-30-48-68-58/h29-30,35-52H,5-28,31-34H2,1-4H3/b39-37+,40-38+,42-41+,45-43+,46-44+
InChIKeyQPYVJTFPHMXZAD-VCOLVDQESA-N
MW1073.83 g/mol
LogP24.52
Rot. Bonds38

About 3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene

3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene (PubChem CID 102063392) has the molecular formula C66H88S6 and a molecular weight of 1073.83 g/mol. Its IUPAC name is 3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene.

Molecular Properties

Compound Name3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene
PubChem CID102063392
Molecular FormulaC66H88S6
Molecular Weight1073.83 g/mol
Exact Mass1072.52
IUPAC Name3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene
SMILESCCCCCCCCc1cc(/C=C/c2cccs2)sc1/C=C/c1sc(/C=C/c2cc(CCCCCCCC)c(/C=C/c3sc(/C=C/c4cccs4)cc3CCCCCCCC)s2)cc1CCCCCCCC
InChIInChI=1S/C66H88S6/c1-5-9-13-17-21-25-31-53-49-59(39-37-57-35-29-47-67-57)69-63(53)43-45-65-55(33-27-23-19-15-11-7-3)51-61(71-65)41-42-62-52-56(34-28-24-20-16-12-8-4)66(72-62)46-44-64-54(32-26-22-18-14-10-6-2)50-60(70-64)40-38-58-36-30-48-68-58/h29-30,35-52H,5-28,31-34H2,1-4H3/b39-37+,40-38+,42-41+,45-43+,46-44+
InChIKeyQPYVJTFPHMXZAD-VCOLVDQESA-N
XLogP24.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.83
LogP ≤ 524.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophene
CID 59141205
2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene
CID 122364865
3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
CID 44557250
2-bromo-5-[(E)-2-(5-bromo-4-dodecylthiophen-2-yl)ethenyl]-3-dodecylthiophene;4-dodecyl-2-[(E)-2-(4-dodecylthiophen-2-yl)ethenyl]thiophene
CID 161363751
3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene
CID 59288522
3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde
CID 161286013
5-bromo-3-butyl-2-[(E)-2-(3-butylthiophen-2-yl)ethenyl]thiophene
CID 59141203
3-dodecyl-2-[4-dodecyl-5-[(E)-2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]ethenyl]thiophen-2-yl]-5-methylsulfanylthiophene
CID 166067903
methane;2-undecylthiophene
CID 175504380
2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole
CID 102257987

Frequently Asked Questions

What is the IUPAC name of 3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene?
The IUPAC name of 3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene (CID 102063392) is 3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene.
What is the SMILES notation for 3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene?
The canonical SMILES for 3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene is CCCCCCCCc1cc(/C=C/c2cccs2)sc1/C=C/c1sc(/C=C/c2cc(CCCCCCCC)c(/C=C/c3sc(/C=C/c4cccs4)cc3CCCCCCCC)s2)cc1CCCCCCCC.
What is the InChIKey of 3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene?
The InChIKey is QPYVJTFPHMXZAD-VCOLVDQESA-N. The full InChI is InChI=1S/C66H88S6/c1-5-9-13-17-21-25-31-53-49-59(39-37-57-35-29-47-67-57)69-63(53)43-45-65-55(33-27-23-19-15-11-7-3)51-61(71-65)41-42-62-52-56(34-28-24-20-16-12-8-4)66(72-62)46-44-64-54(32-26-22-18-14-10-6-2)50-60(70-64)40-38-58-36-30-48-68-58/h29-30,35-52H,5-28,31-34H2,1-4H3/b39-37+,40-38+,42-41+,45-43+,46-44+.
What are the key properties of 3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene?
3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene has a molecular weight of 1073.83 g/mol, XLogP of 24.52, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene is sourced from PubChem (CID 102063392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).