3-[(E)-2-anthracen-9-ylethenyl]-2-[(E)-2-(4-ethenyl-2,5-dihexoxyphenyl)ethenyl]thiophene

C42H46O2S — CID 102482507

IUPAC3-[(E)-2-anthracen-9-ylethenyl]-2-[(E)-2-(4-ethenyl-2,5-dihexoxyphenyl)ethenyl]thiophene
SMILESC=Cc1cc(OCCCCCC)c(/C=C/c2sccc2/C=C/c2c3ccccc3cc3ccccc23)cc1OCCCCCC
InChIInChI=1S/C42H46O2S/c1-4-7-9-15-26-43-40-31-36(41(30-32(40)6-3)44-27-16-10-8-5-2)22-24-42-33(25-28-45-42)21-23-39-37-19-13-11-17-34(37)29-35-18-12-14-20-38(35)39/h6,11-14,17-25,28-31H,3-5,7-10,15-16,26-27H2,1-2H3/b23-21+,24-22+
InChIKeyDZZPRFWRAXWUAG-MBALSZOMSA-N
MW614.90 g/mol
LogP12.96
Rot. Bonds17

About 3-[(E)-2-anthracen-9-ylethenyl]-2-[(E)-2-(4-ethenyl-2,5-dihexoxyphenyl)ethenyl]thiophene

3-[(E)-2-anthracen-9-ylethenyl]-2-[(E)-2-(4-ethenyl-2,5-dihexoxyphenyl)ethenyl]thiophene (PubChem CID 102482507) has the molecular formula C42H46O2S and a molecular weight of 614.90 g/mol. Its IUPAC name is 3-[(E)-2-anthracen-9-ylethenyl]-2-[(E)-2-(4-ethenyl-2,5-dihexoxyphenyl)ethenyl]thiophene.

Molecular Properties

Compound Name3-[(E)-2-anthracen-9-ylethenyl]-2-[(E)-2-(4-ethenyl-2,5-dihexoxyphenyl)ethenyl]thiophene
PubChem CID102482507
Molecular FormulaC42H46O2S
Molecular Weight614.90 g/mol
Exact Mass614.32
IUPAC Name3-[(E)-2-anthracen-9-ylethenyl]-2-[(E)-2-(4-ethenyl-2,5-dihexoxyphenyl)ethenyl]thiophene
SMILESC=Cc1cc(OCCCCCC)c(/C=C/c2sccc2/C=C/c2c3ccccc3cc3ccccc23)cc1OCCCCCC
InChIInChI=1S/C42H46O2S/c1-4-7-9-15-26-43-40-31-36(41(30-32(40)6-3)44-27-16-10-8-5-2)22-24-42-33(25-28-45-42)21-23-39-37-19-13-11-17-34(37)29-35-18-12-14-20-38(35)39/h6,11-14,17-25,28-31H,3-5,7-10,15-16,26-27H2,1-2H3/b23-21+,24-22+
InChIKeyDZZPRFWRAXWUAG-MBALSZOMSA-N
XLogP12.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.90
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene
CID 101045476
1-dodecoxy-2-[(E)-2-[5-dodecoxy-4-[(Z)-2-(5-dodecoxy-4-ethenyl-2-methoxyphenyl)ethenyl]-2-methoxyphenyl]ethenyl]-5-ethenyl-4-methoxybenzene
CID 177462913
2-ethenyl-3-hexoxythiophene
CID 175087777
1-ethenyl-2-heptadecoxybenzene
CID 139672731
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
3-ethenyl-2-pentoxy-1-(2-pentoxynaphthalen-1-yl)naphthalene
CID 122395974
1-[2-[4-[2-[4-[2-[2,5-dihexadecoxy-4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,3,4,5,6-pentafluorobenzene
CID 177389517
1-nonoxyanthracene
CID 86193569
2-ethenyl-1,4-di(tetradecoxy)benzene
CID 102407771
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 177405300
1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene
CID 101402314

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-anthracen-9-ylethenyl]-2-[(E)-2-(4-ethenyl-2,5-dihexoxyphenyl)ethenyl]thiophene?
The IUPAC name of 3-[(E)-2-anthracen-9-ylethenyl]-2-[(E)-2-(4-ethenyl-2,5-dihexoxyphenyl)ethenyl]thiophene (CID 102482507) is 3-[(E)-2-anthracen-9-ylethenyl]-2-[(E)-2-(4-ethenyl-2,5-dihexoxyphenyl)ethenyl]thiophene.
What is the SMILES notation for 3-[(E)-2-anthracen-9-ylethenyl]-2-[(E)-2-(4-ethenyl-2,5-dihexoxyphenyl)ethenyl]thiophene?
The canonical SMILES for 3-[(E)-2-anthracen-9-ylethenyl]-2-[(E)-2-(4-ethenyl-2,5-dihexoxyphenyl)ethenyl]thiophene is C=Cc1cc(OCCCCCC)c(/C=C/c2sccc2/C=C/c2c3ccccc3cc3ccccc23)cc1OCCCCCC.
What is the InChIKey of 3-[(E)-2-anthracen-9-ylethenyl]-2-[(E)-2-(4-ethenyl-2,5-dihexoxyphenyl)ethenyl]thiophene?
The InChIKey is DZZPRFWRAXWUAG-MBALSZOMSA-N. The full InChI is InChI=1S/C42H46O2S/c1-4-7-9-15-26-43-40-31-36(41(30-32(40)6-3)44-27-16-10-8-5-2)22-24-42-33(25-28-45-42)21-23-39-37-19-13-11-17-34(37)29-35-18-12-14-20-38(35)39/h6,11-14,17-25,28-31H,3-5,7-10,15-16,26-27H2,1-2H3/b23-21+,24-22+.
What are the key properties of 3-[(E)-2-anthracen-9-ylethenyl]-2-[(E)-2-(4-ethenyl-2,5-dihexoxyphenyl)ethenyl]thiophene?
3-[(E)-2-anthracen-9-ylethenyl]-2-[(E)-2-(4-ethenyl-2,5-dihexoxyphenyl)ethenyl]thiophene has a molecular weight of 614.90 g/mol, XLogP of 12.96, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-anthracen-9-ylethenyl]-2-[(E)-2-(4-ethenyl-2,5-dihexoxyphenyl)ethenyl]thiophene is sourced from PubChem (CID 102482507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).