1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene

C38H38 — CID 72534288

IUPAC1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
SMILESCCCCc1ccc(C=Cc2ccc(C#Cc3ccc(C=Cc4ccc(CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H38/c1-3-5-7-31-9-13-33(14-10-31)17-19-35-21-25-37(26-22-35)29-30-38-27-23-36(24-28-38)20-18-34-15-11-32(12-16-34)8-6-4-2/h9-28H,3-8H2,1-2H3
InChIKeyYESFGXIUKROXFD-UHFFFAOYSA-N
MW494.72 g/mol
LogP10.11
Rot. Bonds10

About 1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene

1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene (PubChem CID 72534288) has the molecular formula C38H38 and a molecular weight of 494.72 g/mol. Its IUPAC name is 1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
PubChem CID72534288
Molecular FormulaC38H38
Molecular Weight494.72 g/mol
Exact Mass494.30
IUPAC Name1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
SMILESCCCCc1ccc(C=Cc2ccc(C#Cc3ccc(C=Cc4ccc(CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H38/c1-3-5-7-31-9-13-33(14-10-31)17-19-35-21-25-37(26-22-35)29-30-38-27-23-36(24-28-38)20-18-34-15-11-32(12-16-34)8-6-4-2/h9-28H,3-8H2,1-2H3
InChIKeyYESFGXIUKROXFD-UHFFFAOYSA-N
XLogP10.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543235
1-butyl-4-[(E)-2-phenylethenyl]benzene
CID 100931442
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-ethyl-4-[(E)-2-[4-[2-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 59221401
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-butyl-4-but-1-ynylbenzene
CID 173385360
1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543307
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene?
The IUPAC name of 1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene (CID 72534288) is 1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene.
What is the SMILES notation for 1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene?
The canonical SMILES for 1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene is CCCCc1ccc(C=Cc2ccc(C#Cc3ccc(C=Cc4ccc(CCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene?
The InChIKey is YESFGXIUKROXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38/c1-3-5-7-31-9-13-33(14-10-31)17-19-35-21-25-37(26-22-35)29-30-38-27-23-36(24-28-38)20-18-34-15-11-32(12-16-34)8-6-4-2/h9-28H,3-8H2,1-2H3.
What are the key properties of 1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene?
1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene has a molecular weight of 494.72 g/mol, XLogP of 10.11, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene is sourced from PubChem (CID 72534288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).