2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene

C42H34F2 — CID 134376175

IUPAC2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene
SMILESCCCCc1ccc(-c2ccc(C#Cc3c(C)cc(-c4ccc(-c5ccc6cc(C)ccc6c5)cc4)cc3F)cc2)c(F)c1
InChIInChI=1S/C42H34F2/c1-4-5-6-31-11-22-40(41(43)25-31)34-13-8-30(9-14-34)10-21-39-29(3)24-38(27-42(39)44)33-17-15-32(16-18-33)36-20-19-35-23-28(2)7-12-37(35)26-36/h7-9,11-20,22-27H,4-6H2,1-3H3
InChIKeyRWBUZQHNIOMTNC-UHFFFAOYSA-N
MW576.73 g/mol
LogP11.48
Rot. Bonds6

About 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene

2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene (PubChem CID 134376175) has the molecular formula C42H34F2 and a molecular weight of 576.73 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene.

Molecular Properties

Compound Name2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene
PubChem CID134376175
Molecular FormulaC42H34F2
Molecular Weight576.73 g/mol
Exact Mass576.26
IUPAC Name2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene
SMILESCCCCc1ccc(-c2ccc(C#Cc3c(C)cc(-c4ccc(-c5ccc6cc(C)ccc6c5)cc4)cc3F)cc2)c(F)c1
InChIInChI=1S/C42H34F2/c1-4-5-6-31-11-22-40(41(43)25-31)34-13-8-30(9-14-34)10-21-39-29(3)24-38(27-42(39)44)33-17-15-32(16-18-33)36-20-19-35-23-28(2)7-12-37(35)26-36/h7-9,11-20,22-27H,4-6H2,1-3H3
InChIKeyRWBUZQHNIOMTNC-UHFFFAOYSA-N
XLogP11.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene
CID 134377861
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
2-[4-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]-6-methylnaphthalene
CID 134376165
2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene
CID 134377988
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-(4-butylsulfanylphenyl)-1-fluoro-3-methyl-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethynyl]benzene
CID 134376027
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]ethynyl]-1-fluoro-3-methylbenzene
CID 134371362
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
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]-6-methylnaphthalene?
The IUPAC name of 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene (CID 134376175) is 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene.
What is the SMILES notation for 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene?
The canonical SMILES for 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene is CCCCc1ccc(-c2ccc(C#Cc3c(C)cc(-c4ccc(-c5ccc6cc(C)ccc6c5)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]-6-methylnaphthalene?
The InChIKey is RWBUZQHNIOMTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34F2/c1-4-5-6-31-11-22-40(41(43)25-31)34-13-8-30(9-14-34)10-21-39-29(3)24-38(27-42(39)44)33-17-15-32(16-18-33)36-20-19-35-23-28(2)7-12-37(35)26-36/h7-9,11-20,22-27H,4-6H2,1-3H3.
What are the key properties of 2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene?
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene has a molecular weight of 576.73 g/mol, XLogP of 11.48, 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]-6-methylnaphthalene is sourced from PubChem (CID 134376175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).