2-[4-[2-[5-fluoro-2-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-6-methylnaphthalene

C33H25F — CID 134376154

IUPAC2-[4-[2-[5-fluoro-2-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-6-methylnaphthalene
SMILESCc1ccc(-c2cc(C)c(C#Cc3ccc(-c4ccc5cc(C)ccc5c4)cc3)cc2F)cc1
InChIInChI=1S/C33H25F/c1-22-4-10-27(11-5-22)32-19-24(3)28(21-33(32)34)15-9-25-7-13-26(14-8-25)30-17-16-29-18-23(2)6-12-31(29)20-30/h4-8,10-14,16-21H,1-3H3
InChIKeyPYTBVMFTEOKDLC-UHFFFAOYSA-N
MW440.56 g/mol
LogP8.64
Rot. Bonds2

About 2-[4-[2-[5-fluoro-2-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-6-methylnaphthalene

2-[4-[2-[5-fluoro-2-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-6-methylnaphthalene (PubChem CID 134376154) has the molecular formula C33H25F and a molecular weight of 440.56 g/mol. Its IUPAC name is 2-[4-[2-[5-fluoro-2-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-6-methylnaphthalene.

Molecular Properties

Compound Name2-[4-[2-[5-fluoro-2-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-6-methylnaphthalene
PubChem CID134376154
Molecular FormulaC33H25F
Molecular Weight440.56 g/mol
Exact Mass440.19
IUPAC Name2-[4-[2-[5-fluoro-2-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-6-methylnaphthalene
SMILESCc1ccc(-c2cc(C)c(C#Cc3ccc(-c4ccc5cc(C)ccc5c4)cc3)cc2F)cc1
InChIInChI=1S/C33H25F/c1-22-4-10-27(11-5-22)32-19-24(3)28(21-33(32)34)15-9-25-7-13-26(14-8-25)30-17-16-29-18-23(2)6-12-31(29)20-30/h4-8,10-14,16-21H,1-3H3
InChIKeyPYTBVMFTEOKDLC-UHFFFAOYSA-N
XLogP8.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 58.64
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-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene
CID 134376169
2-[4-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]-6-methylnaphthalene
CID 134376165
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 20683308
1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359640
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene
CID 134376175
2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene
CID 20683303
1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene
CID 22886253
2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 69096697
CID 21360032
CID 21360032
2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91012737

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-fluoro-2-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-6-methylnaphthalene?
The IUPAC name of 2-[4-[2-[5-fluoro-2-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-6-methylnaphthalene (CID 134376154) is 2-[4-[2-[5-fluoro-2-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-6-methylnaphthalene.
What is the SMILES notation for 2-[4-[2-[5-fluoro-2-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-6-methylnaphthalene?
The canonical SMILES for 2-[4-[2-[5-fluoro-2-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-6-methylnaphthalene is Cc1ccc(-c2cc(C)c(C#Cc3ccc(-c4ccc5cc(C)ccc5c4)cc3)cc2F)cc1.
What is the InChIKey of 2-[4-[2-[5-fluoro-2-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-6-methylnaphthalene?
The InChIKey is PYTBVMFTEOKDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F/c1-22-4-10-27(11-5-22)32-19-24(3)28(21-33(32)34)15-9-25-7-13-26(14-8-25)30-17-16-29-18-23(2)6-12-31(29)20-30/h4-8,10-14,16-21H,1-3H3.
What are the key properties of 2-[4-[2-[5-fluoro-2-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-6-methylnaphthalene?
2-[4-[2-[5-fluoro-2-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-6-methylnaphthalene has a molecular weight of 440.56 g/mol, XLogP of 8.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-fluoro-2-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-6-methylnaphthalene is sourced from PubChem (CID 134376154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).