1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene

C38H42S — CID 72543307

IUPAC1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
SMILESCCCCCc1ccc(C=Cc2ccc(Sc3ccc(C=Cc4ccc(CCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H42S/c1-3-5-7-9-31-11-15-33(16-12-31)19-21-35-23-27-37(28-24-35)39-38-29-25-36(26-30-38)22-20-34-17-13-32(14-18-34)10-8-6-4-2/h11-30H,3-10H2,1-2H3
InChIKeyAKUFEKFLMXEYHU-UHFFFAOYSA-N
MW530.82 g/mol
LogP11.64
Rot. Bonds14

About 1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene

1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene (PubChem CID 72543307) has the molecular formula C38H42S and a molecular weight of 530.82 g/mol. Its IUPAC name is 1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene.

Molecular Properties

Compound Name1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
PubChem CID72543307
Molecular FormulaC38H42S
Molecular Weight530.82 g/mol
Exact Mass530.30
IUPAC Name1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
SMILESCCCCCc1ccc(C=Cc2ccc(Sc3ccc(C=Cc4ccc(CCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H42S/c1-3-5-7-9-31-11-15-33(16-12-31)19-21-35-23-27-37(28-24-35)39-38-29-25-36(26-30-38)22-20-34-17-13-32(14-18-34)10-8-6-4-2/h11-30H,3-10H2,1-2H3
InChIKeyAKUFEKFLMXEYHU-UHFFFAOYSA-N
XLogP11.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.82
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543235
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
4-[2-(4-hexylphenyl)ethenyl]-N-[4-[2-(4-hexylphenyl)ethenyl]phenyl]-N-methylaniline
CID 72543298
1-butyl-4-[(E)-2-phenylethenyl]benzene
CID 100931442
1-decyl-4-hept-1-enylbenzene
CID 173045869
1-ethoxy-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
CID 22662535
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
3-(4-hexylphenyl)prop-2-en-1-ol
CID 169454033

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene?
The IUPAC name of 1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene (CID 72543307) is 1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene.
What is the SMILES notation for 1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene?
The canonical SMILES for 1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene is CCCCCc1ccc(C=Cc2ccc(Sc3ccc(C=Cc4ccc(CCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene?
The InChIKey is AKUFEKFLMXEYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42S/c1-3-5-7-9-31-11-15-33(16-12-31)19-21-35-23-27-37(28-24-35)39-38-29-25-36(26-30-38)22-20-34-17-13-32(14-18-34)10-8-6-4-2/h11-30H,3-10H2,1-2H3.
What are the key properties of 1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene?
1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene has a molecular weight of 530.82 g/mol, XLogP of 11.64, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene is sourced from PubChem (CID 72543307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).