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

C31H27F3 — CID 139847021

IUPAC2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)cc1
InChIInChI=1S/C31H27F3/c1-2-3-4-5-6-7-22-8-12-24(13-9-22)26-17-16-25(29(32)19-26)14-10-23-11-15-27-20-30(33)31(34)21-28(27)18-23/h8-9,11-13,15-21H,2-7H2,1H3
InChIKeyGOULVMBRDMXETM-UHFFFAOYSA-N
MW456.55 g/mol
LogP8.84
Rot. Bonds7

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

2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene (PubChem CID 139847021) has the molecular formula C31H27F3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
PubChem CID139847021
Molecular FormulaC31H27F3
Molecular Weight456.55 g/mol
Exact Mass456.21
IUPAC Name2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)cc1
InChIInChI=1S/C31H27F3/c1-2-3-4-5-6-7-22-8-12-24(13-9-22)26-17-16-25(29(32)19-26)14-10-23-11-15-27-20-30(33)31(34)21-28(27)18-23/h8-9,11-13,15-21H,2-7H2,1H3
InChIKeyGOULVMBRDMXETM-UHFFFAOYSA-N
XLogP8.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 58.84
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-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006
2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847102
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858681
2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858468
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene
CID 139847308
6-[2,6-difluoro-4-[2-(2-fluoro-4-hexylphenyl)ethynyl]phenyl]-2,3-difluoronaphthalene
CID 139846707
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
2,3-difluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846949
2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858391
2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene
CID 139859423

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene (CID 139847021) is 2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene is CCCCCCCc1ccc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)cc1.
What is the InChIKey of 2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene?
The InChIKey is GOULVMBRDMXETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3/c1-2-3-4-5-6-7-22-8-12-24(13-9-22)26-17-16-25(29(32)19-26)14-10-23-11-15-27-20-30(33)31(34)21-28(27)18-23/h8-9,11-13,15-21H,2-7H2,1H3.
What are the key properties of 2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene?
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene has a molecular weight of 456.55 g/mol, XLogP of 8.84, 7 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-(4-heptylphenyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139847021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).