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

C31H26F4 — CID 139847102

IUPAC2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C31H26F4/c1-2-3-4-5-6-7-21-10-15-27(29(33)17-21)25-14-13-23(28(32)19-25)11-8-22-9-12-24-18-30(34)31(35)20-26(24)16-22/h9-10,12-20H,2-7H2,1H3
InChIKeyJHDMPJRUQKQVHM-UHFFFAOYSA-N
MW474.54 g/mol
LogP8.98
Rot. Bonds7

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

2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene (PubChem CID 139847102) has the molecular formula C31H26F4 and a molecular weight of 474.54 g/mol. Its IUPAC name is 2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
PubChem CID139847102
Molecular FormulaC31H26F4
Molecular Weight474.54 g/mol
Exact Mass474.20
IUPAC Name2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C31H26F4/c1-2-3-4-5-6-7-21-10-15-27(29(33)17-21)25-14-13-23(28(32)19-25)11-8-22-9-12-24-18-30(34)31(35)20-26(24)16-22/h9-10,12-20H,2-7H2,1H3
InChIKeyJHDMPJRUQKQVHM-UHFFFAOYSA-N
XLogP8.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 58.98
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-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021
2,3-difluoro-6-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]naphthalene
CID 139859423
1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139846887
2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene
CID 139846966
6-[2-[4-(4-ethyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139846670
2,3-difluoro-6-[2-[2-fluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858699
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139846574
2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006
2,3-difluoro-6-(2-fluoro-4-hexylphenyl)naphthalene
CID 139847283
6-[2,6-difluoro-4-[2-(2-fluoro-4-hexylphenyl)ethynyl]phenyl]-2,3-difluoronaphthalene
CID 139846707
2,3-difluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846949
1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene
CID 134415370

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene (CID 139847102) is 2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene is CCCCCCCc1ccc(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene?
The InChIKey is JHDMPJRUQKQVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4/c1-2-3-4-5-6-7-21-10-15-27(29(33)17-21)25-14-13-23(28(32)19-25)11-8-22-9-12-24-18-30(34)31(35)20-26(24)16-22/h9-10,12-20H,2-7H2,1H3.
What are the key properties of 2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene?
2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene has a molecular weight of 474.54 g/mol, XLogP of 8.98, 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-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139847102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).