1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene

C28H17F3 — CID 59146812

IUPAC1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
SMILESCc1ccc(C#Cc2ccc(C#Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H17F3/c1-20-6-8-21(9-7-20)10-14-23-16-17-24(27-5-3-2-4-26(23)27)15-11-22-12-18-25(19-13-22)28(29,30)31/h2-9,12-13,16-19H,1H3
InChIKeyAMTKFLYBDVKBTJ-UHFFFAOYSA-N
MW410.44 g/mol
LogP6.97
Rot. Bonds

About 1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene

1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene (PubChem CID 59146812) has the molecular formula C28H17F3 and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
PubChem CID59146812
Molecular FormulaC28H17F3
Molecular Weight410.44 g/mol
Exact Mass410.13
IUPAC Name1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
SMILESCc1ccc(C#Cc2ccc(C#Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H17F3/c1-20-6-8-21(9-7-20)10-14-23-16-17-24(27-5-3-2-4-26(23)27)15-11-22-12-18-25(19-13-22)28(29,30)31/h2-9,12-13,16-19H,1H3
InChIKeyAMTKFLYBDVKBTJ-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 56.97
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

1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 123533466
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene
CID 58730020
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
1-[2-(2-ethyl-3,4,5-trifluorophenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]naphthalene
CID 130468843
ethane;toluene;trifluoromethylbenzene
CID 161105309
4-[2-(4-methylphenyl)ethynyl]quinoline
CID 11356949
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene (CID 59146812) is 1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene is Cc1ccc(C#Cc2ccc(C#Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene?
The InChIKey is AMTKFLYBDVKBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3/c1-20-6-8-21(9-7-20)10-14-23-16-17-24(27-5-3-2-4-26(23)27)15-11-22-12-18-25(19-13-22)28(29,30)31/h2-9,12-13,16-19H,1H3.
What are the key properties of 1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene?
1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene has a molecular weight of 410.44 g/mol, XLogP of 6.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 59146812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).