2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene

C41H32F2 — CID 134377861

IUPAC2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene
SMILESCCCCc1ccc(-c2ccc(C#Cc3c(C)cc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc3F)cc2)c(F)c1
InChIInChI=1S/C41H32F2/c1-3-4-7-30-13-23-39(40(42)25-30)34-14-10-29(11-15-34)12-22-38-28(2)24-37(27-41(38)43)33-18-16-32(17-19-33)36-21-20-31-8-5-6-9-35(31)26-36/h5-6,8-11,13-21,23-27H,3-4,7H2,1-2H3
InChIKeyIQLRQJZXEYBDOY-UHFFFAOYSA-N
MW562.70 g/mol
LogP11.17
Rot. Bonds6

About 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene

2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene (PubChem CID 134377861) has the molecular formula C41H32F2 and a molecular weight of 562.70 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene.

Molecular Properties

Compound Name2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene
PubChem CID134377861
Molecular FormulaC41H32F2
Molecular Weight562.70 g/mol
Exact Mass562.25
IUPAC Name2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene
SMILESCCCCc1ccc(-c2ccc(C#Cc3c(C)cc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc3F)cc2)c(F)c1
InChIInChI=1S/C41H32F2/c1-3-4-7-30-13-23-39(40(42)25-30)34-14-10-29(11-15-34)12-22-38-28(2)24-37(27-41(38)43)33-18-16-32(17-19-33)36-21-20-31-8-5-6-9-35(31)26-36/h5-6,8-11,13-21,23-27H,3-4,7H2,1-2H3
InChIKeyIQLRQJZXEYBDOY-UHFFFAOYSA-N
XLogP11.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 511.17
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]-6-methylnaphthalene
CID 134376175
2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene
CID 134377988
5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene
CID 134371249
2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene
CID 134371381
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene
CID 134371362
1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene
CID 134378005
2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene
CID 134376480
5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683143
2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene
CID 139859423
5-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene
CID 134376027
2-[4-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]-6-methylnaphthalene
CID 134376165
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene
CID 134371361

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene?
The IUPAC name of 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene (CID 134377861) is 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene.
What is the SMILES notation for 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene?
The canonical SMILES for 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene is CCCCc1ccc(-c2ccc(C#Cc3c(C)cc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc3F)cc2)c(F)c1.
What is the InChIKey of 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene?
The InChIKey is IQLRQJZXEYBDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F2/c1-3-4-7-30-13-23-39(40(42)25-30)34-14-10-29(11-15-34)12-22-38-28(2)24-37(27-41(38)43)33-18-16-32(17-19-33)36-21-20-31-8-5-6-9-35(31)26-36/h5-6,8-11,13-21,23-27H,3-4,7H2,1-2H3.
What are the key properties of 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene?
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene has a molecular weight of 562.70 g/mol, XLogP of 11.17, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene is sourced from PubChem (CID 134377861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).