2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene

C34H30F6 — CID 139851602

IUPAC2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene
SMILESCCCCCCCc1ccc(CCc2ccc3c(F)c(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C34H30F6/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-15-19-29-28(20-25)18-17-27(33(29)37)16-14-26-21-30(35)32(31(36)22-26)34(38,39)40/h8-11,15,17-22H,2-7,12-13H2,1H3
InChIKeyZUMYDTKBKIIQHY-UHFFFAOYSA-N
MW552.60 g/mol
LogP9.97
Rot. Bonds9

About 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene

2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene (PubChem CID 139851602) has the molecular formula C34H30F6 and a molecular weight of 552.60 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene
PubChem CID139851602
Molecular FormulaC34H30F6
Molecular Weight552.60 g/mol
Exact Mass552.23
IUPAC Name2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene
SMILESCCCCCCCc1ccc(CCc2ccc3c(F)c(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C34H30F6/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-15-19-29-28(20-25)18-17-27(33(29)37)16-14-26-21-30(35)32(31(36)22-26)34(38,39)40/h8-11,15,17-22H,2-7,12-13H2,1H3
InChIKeyZUMYDTKBKIIQHY-UHFFFAOYSA-N
XLogP9.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139851403
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139851608
1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285
1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876181
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile
CID 139850994
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
CID 139877472
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851030
2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene
CID 139851437

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene?
The IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene (CID 139851602) is 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene?
The canonical SMILES for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene is CCCCCCCc1ccc(CCc2ccc3c(F)c(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene?
The InChIKey is ZUMYDTKBKIIQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F6/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-15-19-29-28(20-25)18-17-27(33(29)37)16-14-26-21-30(35)32(31(36)22-26)34(38,39)40/h8-11,15,17-22H,2-7,12-13H2,1H3.
What are the key properties of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene?
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene has a molecular weight of 552.60 g/mol, XLogP of 9.97, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene is sourced from PubChem (CID 139851602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).