5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene

C36H37FS — CID 134376027

IUPAC5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene
SMILESCCCCSc1ccc(-c2cc(C)c(C#Cc3ccc(CCCCc4ccc(C)cc4)cc3)c(F)c2)cc1
InChIInChI=1S/C36H37FS/c1-4-5-24-38-34-21-19-32(20-22-34)33-25-28(3)35(36(37)26-33)23-18-31-16-14-30(15-17-31)9-7-6-8-29-12-10-27(2)11-13-29/h10-17,19-22,25-26H,4-9,24H2,1-3H3
InChIKeySWFZLYRDNLCSLV-UHFFFAOYSA-N
MW520.76 g/mol
LogP9.97
Rot. Bonds10

About 5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene

5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene (PubChem CID 134376027) has the molecular formula C36H37FS and a molecular weight of 520.76 g/mol. Its IUPAC name is 5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene
PubChem CID134376027
Molecular FormulaC36H37FS
Molecular Weight520.76 g/mol
Exact Mass520.26
IUPAC Name5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene
SMILESCCCCSc1ccc(-c2cc(C)c(C#Cc3ccc(CCCCc4ccc(C)cc4)cc3)c(F)c2)cc1
InChIInChI=1S/C36H37FS/c1-4-5-24-38-34-21-19-32(20-22-34)33-25-28(3)35(36(37)26-33)23-18-31-16-14-30(15-17-31)9-7-6-8-29-12-10-27(2)11-13-29/h10-17,19-22,25-26H,4-9,24H2,1-3H3
InChIKeySWFZLYRDNLCSLV-UHFFFAOYSA-N
XLogP9.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene
CID 134376175
2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene
CID 134377988
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18960003
5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene
CID 134371249
1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene
CID 134378005
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene
CID 134371219
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene
CID 134377861
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
2-[4-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]-6-methylnaphthalene
CID 134376165
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene?
The IUPAC name of 5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene (CID 134376027) is 5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene?
The canonical SMILES for 5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene is CCCCSc1ccc(-c2cc(C)c(C#Cc3ccc(CCCCc4ccc(C)cc4)cc3)c(F)c2)cc1.
What is the InChIKey of 5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene?
The InChIKey is SWFZLYRDNLCSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FS/c1-4-5-24-38-34-21-19-32(20-22-34)33-25-28(3)35(36(37)26-33)23-18-31-16-14-30(15-17-31)9-7-6-8-29-12-10-27(2)11-13-29/h10-17,19-22,25-26H,4-9,24H2,1-3H3.
What are the key properties of 5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene?
5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene has a molecular weight of 520.76 g/mol, XLogP of 9.97, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 134376027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).