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

C31H23F3 — CID 139859006

IUPAC2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)cc1
InChIInChI=1S/C31H23F3/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-25-13-16-26(29(32)19-25)15-12-24-14-17-27-20-30(33)31(34)21-28(27)18-24/h6-9,13-14,16-21H,2-5H2,1H3
InChIKeyBPNZWMCJYUPKEG-UHFFFAOYSA-N
MW452.52 g/mol
LogP7.79
Rot. Bonds4

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

2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene (PubChem CID 139859006) has the molecular formula C31H23F3 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
PubChem CID139859006
Molecular FormulaC31H23F3
Molecular Weight452.52 g/mol
Exact Mass452.18
IUPAC Name2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)cc1
InChIInChI=1S/C31H23F3/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-25-13-16-26(29(32)19-25)15-12-24-14-17-27-20-30(33)31(34)21-28(27)18-24/h6-9,13-14,16-21H,2-5H2,1H3
InChIKeyBPNZWMCJYUPKEG-UHFFFAOYSA-N
XLogP7.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 57.79
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

2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858468
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847102
2,3-difluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846949
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene
CID 139909517
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene (CID 139859006) is 2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene is CCCCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)cc1.
What is the InChIKey of 2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The InChIKey is BPNZWMCJYUPKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-25-13-16-26(29(32)19-25)15-12-24-14-17-27-20-30(33)31(34)21-28(27)18-24/h6-9,13-14,16-21H,2-5H2,1H3.
What are the key properties of 2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene has a molecular weight of 452.52 g/mol, XLogP of 7.79, 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-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139859006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).