2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene

C39H31F — CID 134377988

IUPAC2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene
SMILESCCCCc1ccc(-c2ccc3cc(C#Cc4c(C)cc(-c5ccc6ccccc6c5)cc4F)ccc3c2)cc1
InChIInChI=1S/C39H31F/c1-3-4-7-28-10-14-31(15-11-28)34-20-19-33-23-29(12-16-35(33)25-34)13-21-38-27(2)22-37(26-39(38)40)36-18-17-30-8-5-6-9-32(30)24-36/h5-6,8-12,14-20,22-26H,3-4,7H2,1-2H3
InChIKeyGWDBBSSWRFOVSZ-UHFFFAOYSA-N
MW518.68 g/mol
LogP10.52
Rot. Bonds5

About 2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene

2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene (PubChem CID 134377988) has the molecular formula C39H31F and a molecular weight of 518.68 g/mol. Its IUPAC name is 2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene
PubChem CID134377988
Molecular FormulaC39H31F
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Name2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene
SMILESCCCCc1ccc(-c2ccc3cc(C#Cc4c(C)cc(-c5ccc6ccccc6c5)cc4F)ccc3c2)cc1
InChIInChI=1S/C39H31F/c1-3-4-7-28-10-14-31(15-11-28)34-20-19-33-23-29(12-16-35(33)25-34)13-21-38-27(2)22-37(26-39(38)40)36-18-17-30-8-5-6-9-32(30)24-36/h5-6,8-12,14-20,22-26H,3-4,7H2,1-2H3
InChIKeyGWDBBSSWRFOVSZ-UHFFFAOYSA-N
XLogP10.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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]naphthalene
CID 134377861
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene
CID 134376175
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene
CID 134371219
5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene
CID 134376027
5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683143
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858681
5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene
CID 134371249
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
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene
CID 134371362
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857736
2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene
CID 134371381

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene?
The IUPAC name of 2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene (CID 134377988) is 2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene is CCCCc1ccc(-c2ccc3cc(C#Cc4c(C)cc(-c5ccc6ccccc6c5)cc4F)ccc3c2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene?
The InChIKey is GWDBBSSWRFOVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F/c1-3-4-7-28-10-14-31(15-11-28)34-20-19-33-23-29(12-16-35(33)25-34)13-21-38-27(2)22-37(26-39(38)40)36-18-17-30-8-5-6-9-32(30)24-36/h5-6,8-12,14-20,22-26H,3-4,7H2,1-2H3.
What are the key properties of 2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene?
2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene has a molecular weight of 518.68 g/mol, XLogP of 10.52, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 134377988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).