1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene

C52H64 — CID 59413222

IUPAC1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
SMILESCCCCCCCCCCCc1ccc(C#Cc2ccc(/C=C/c3ccc(C#Cc4ccc(CCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H64/c1-3-5-7-9-11-13-15-17-19-21-45-23-27-47(28-24-45)31-33-49-35-39-51(40-36-49)43-44-52-41-37-50(38-42-52)34-32-48-29-25-46(26-30-48)22-20-18-16-14-12-10-8-6-4-2/h23-30,35-44H,3-22H2,1-2H3/b44-43+
InChIKeyFXIQMUBXOPZEGY-VGFSZAGXSA-N
MW689.08 g/mol
LogP14.80
Rot. Bonds22

About 1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene

1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene (PubChem CID 59413222) has the molecular formula C52H64 and a molecular weight of 689.08 g/mol. Its IUPAC name is 1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
PubChem CID59413222
Molecular FormulaC52H64
Molecular Weight689.08 g/mol
Exact Mass688.50
IUPAC Name1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
SMILESCCCCCCCCCCCc1ccc(C#Cc2ccc(/C=C/c3ccc(C#Cc4ccc(CCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H64/c1-3-5-7-9-11-13-15-17-19-21-45-23-27-47(28-24-45)31-33-49-35-39-51(40-36-49)43-44-52-41-37-50(38-42-52)34-32-48-29-25-46(26-30-48)22-20-18-16-14-12-10-8-6-4-2/h23-30,35-44H,3-22H2,1-2H3/b44-43+
InChIKeyFXIQMUBXOPZEGY-VGFSZAGXSA-N
XLogP14.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.08
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile
CID 101235338
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543307
1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19425004
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203

Frequently Asked Questions

What is the IUPAC name of 1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene (CID 59413222) is 1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene is CCCCCCCCCCCc1ccc(C#Cc2ccc(/C=C/c3ccc(C#Cc4ccc(CCCCCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene?
The InChIKey is FXIQMUBXOPZEGY-VGFSZAGXSA-N. The full InChI is InChI=1S/C52H64/c1-3-5-7-9-11-13-15-17-19-21-45-23-27-47(28-24-45)31-33-49-35-39-51(40-36-49)43-44-52-41-37-50(38-42-52)34-32-48-29-25-46(26-30-48)22-20-18-16-14-12-10-8-6-4-2/h23-30,35-44H,3-22H2,1-2H3/b44-43+.
What are the key properties of 1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene?
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene has a molecular weight of 689.08 g/mol, XLogP of 14.80, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 59413222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).