2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene

C40H42S4 — CID 102441712

IUPAC2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene
SMILESCCCCCCc1ccc(/C=C/c2cc3sc(-c4cc5sc(/C=C/c6ccc(CCCCCC)cc6)cc5s4)cc3s2)cc1
InChIInChI=1S/C40H42S4/c1-3-5-7-9-11-29-13-17-31(18-14-29)21-23-33-25-35-37(41-33)27-39(43-35)40-28-38-36(44-40)26-34(42-38)24-22-32-19-15-30(16-20-32)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3/b23-21+,24-22+
InChIKeySECBSKVWXOMJEM-MBALSZOMSA-N
MW651.04 g/mol
LogP14.49
Rot. Bonds15

About 2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene

2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene (PubChem CID 102441712) has the molecular formula C40H42S4 and a molecular weight of 651.04 g/mol. Its IUPAC name is 2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene.

Molecular Properties

Compound Name2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene
PubChem CID102441712
Molecular FormulaC40H42S4
Molecular Weight651.04 g/mol
Exact Mass650.22
IUPAC Name2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene
SMILESCCCCCCc1ccc(/C=C/c2cc3sc(-c4cc5sc(/C=C/c6ccc(CCCCCC)cc6)cc5s4)cc3s2)cc1
InChIInChI=1S/C40H42S4/c1-3-5-7-9-11-29-13-17-31(18-14-29)21-23-33-25-35-37(41-33)27-39(43-35)40-28-38-36(44-40)26-34(42-38)24-22-32-19-15-30(16-20-32)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3/b23-21+,24-22+
InChIKeySECBSKVWXOMJEM-MBALSZOMSA-N
XLogP14.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.04
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene with MolForge

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Related Compounds

7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene
CID 89302627
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
4-[2-(4-hexylphenyl)ethenyl]-N-[4-[2-(4-hexylphenyl)ethenyl]phenyl]-N-methylaniline
CID 72543298
3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole
CID 59500103
1-decyl-4-hept-1-enylbenzene
CID 173045869
1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543307
1-ethoxy-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
CID 22662535
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene?
The IUPAC name of 2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene (CID 102441712) is 2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene.
What is the SMILES notation for 2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene?
The canonical SMILES for 2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene is CCCCCCc1ccc(/C=C/c2cc3sc(-c4cc5sc(/C=C/c6ccc(CCCCCC)cc6)cc5s4)cc3s2)cc1.
What is the InChIKey of 2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene?
The InChIKey is SECBSKVWXOMJEM-MBALSZOMSA-N. The full InChI is InChI=1S/C40H42S4/c1-3-5-7-9-11-29-13-17-31(18-14-29)21-23-33-25-35-37(41-33)27-39(43-35)40-28-38-36(44-40)26-34(42-38)24-22-32-19-15-30(16-20-32)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3/b23-21+,24-22+.
What are the key properties of 2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene?
2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene has a molecular weight of 651.04 g/mol, XLogP of 14.49, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene is sourced from PubChem (CID 102441712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).