2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene

C31H24F2 — CID 139858468

IUPAC2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)cc1
InChIInChI=1S/C31H24F2/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-25-12-14-26(15-13-25)16-17-27-18-19-28-21-30(32)31(33)22-29(28)20-27/h6-9,12-15,18-22H,2-5H2,1H3
InChIKeyXTHIUSGEMUEIPX-UHFFFAOYSA-N
MW434.53 g/mol
LogP7.65
Rot. Bonds4

About 2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene

2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene (PubChem CID 139858468) has the molecular formula C31H24F2 and a molecular weight of 434.53 g/mol. Its IUPAC name is 2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
PubChem CID139858468
Molecular FormulaC31H24F2
Molecular Weight434.53 g/mol
Exact Mass434.18
IUPAC Name2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)cc1
InChIInChI=1S/C31H24F2/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-25-12-14-26(15-13-25)16-17-27-18-19-28-21-30(32)31(33)22-29(28)20-27/h6-9,12-15,18-22H,2-5H2,1H3
InChIKeyXTHIUSGEMUEIPX-UHFFFAOYSA-N
XLogP7.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 57.65
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'}

Analyze 2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene 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

2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006
2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene
CID 139859423
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021
2-ethyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912588
2-ethyl-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912598
2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139858376
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857736
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858930
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139846574

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene (CID 139858468) is 2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene is CCCCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)cc1.
What is the InChIKey of 2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The InChIKey is XTHIUSGEMUEIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-25-12-14-26(15-13-25)16-17-27-18-19-28-21-30(32)31(33)22-29(28)20-27/h6-9,12-15,18-22H,2-5H2,1H3.
What are the key properties of 2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene has a molecular weight of 434.53 g/mol, XLogP of 7.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139858468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).