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

C36H38S — CID 72543235

IUPAC1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
SMILESCCCCc1ccc(C=Cc2ccc(Sc3ccc(C=Cc4ccc(CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H38S/c1-3-5-7-29-9-13-31(14-10-29)17-19-33-21-25-35(26-22-33)37-36-27-23-34(24-28-36)20-18-32-15-11-30(12-16-32)8-6-4-2/h9-28H,3-8H2,1-2H3
InChIKeyRVSRBIGYPWACFW-UHFFFAOYSA-N
MW502.77 g/mol
LogP10.86
Rot. Bonds12

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

1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene (PubChem CID 72543235) has the molecular formula C36H38S and a molecular weight of 502.77 g/mol. Its IUPAC name is 1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
PubChem CID72543235
Molecular FormulaC36H38S
Molecular Weight502.77 g/mol
Exact Mass502.27
IUPAC Name1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
SMILESCCCCc1ccc(C=Cc2ccc(Sc3ccc(C=Cc4ccc(CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H38S/c1-3-5-7-29-9-13-31(14-10-29)17-19-33-21-25-35(26-22-33)37-36-27-23-34(24-28-36)20-18-32-15-11-30(12-16-32)8-6-4-2/h9-28H,3-8H2,1-2H3
InChIKeyRVSRBIGYPWACFW-UHFFFAOYSA-N
XLogP10.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.77
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543307
1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
1-butyl-4-[(E)-2-phenylethenyl]benzene
CID 100931442
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
3-(4-butylphenyl)prop-2-enal
CID 20981088
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 22900144
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
2-amino-4-(4-butylphenyl)sulfanylphenol
CID 70535162
1-butyl-4-(2-nitroethenyl)benzene
CID 66707720

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene?
The IUPAC name of 1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene (CID 72543235) is 1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene.
What is the SMILES notation for 1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene?
The canonical SMILES for 1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene is CCCCc1ccc(C=Cc2ccc(Sc3ccc(C=Cc4ccc(CCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene?
The InChIKey is RVSRBIGYPWACFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38S/c1-3-5-7-29-9-13-31(14-10-29)17-19-33-21-25-35(26-22-33)37-36-27-23-34(24-28-36)20-18-32-15-11-30(12-16-32)8-6-4-2/h9-28H,3-8H2,1-2H3.
What are the key properties of 1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene?
1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene has a molecular weight of 502.77 g/mol, XLogP of 10.86, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene is sourced from PubChem (CID 72543235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).