6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene

C32H31F — CID 139877289

IUPAC6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene
SMILESCCCCCCc1ccc2cc(C#Cc3ccc(-c4ccc(CC)cc4)cc3)ccc2c1F
InChIInChI=1S/C32H31F/c1-3-5-6-7-8-29-20-21-30-23-26(15-22-31(30)32(29)33)10-9-25-13-18-28(19-14-25)27-16-11-24(4-2)12-17-27/h11-23H,3-8H2,1-2H3
InChIKeyBBFNQNIEDWMNEH-UHFFFAOYSA-N
MW434.60 g/mol
LogP8.73
Rot. Bonds7

About 6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene

6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene (PubChem CID 139877289) has the molecular formula C32H31F and a molecular weight of 434.60 g/mol. Its IUPAC name is 6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene.

Molecular Properties

Compound Name6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene
PubChem CID139877289
Molecular FormulaC32H31F
Molecular Weight434.60 g/mol
Exact Mass434.24
IUPAC Name6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene
SMILESCCCCCCc1ccc2cc(C#Cc3ccc(-c4ccc(CC)cc4)cc3)ccc2c1F
InChIInChI=1S/C32H31F/c1-3-5-6-7-8-29-20-21-30-23-26(15-22-31(30)32(29)33)10-9-25-13-18-28(19-14-25)27-16-11-24(4-2)12-17-27/h11-23H,3-8H2,1-2H3
InChIKeyBBFNQNIEDWMNEH-UHFFFAOYSA-N
XLogP8.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 58.73
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

6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene
CID 139876124
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275
6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139876912
1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876512
1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139877511
1-fluoro-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
CID 139875712
2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139877520
2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139877448
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene
CID 139876368
2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene
CID 139875904
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-(4-pentylphenyl)naphthalene
CID 139876040

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene?
The IUPAC name of 6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene (CID 139877289) is 6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene.
What is the SMILES notation for 6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene?
The canonical SMILES for 6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene is CCCCCCc1ccc2cc(C#Cc3ccc(-c4ccc(CC)cc4)cc3)ccc2c1F.
What is the InChIKey of 6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene?
The InChIKey is BBFNQNIEDWMNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F/c1-3-5-6-7-8-29-20-21-30-23-26(15-22-31(30)32(29)33)10-9-25-13-18-28(19-14-25)27-16-11-24(4-2)12-17-27/h11-23H,3-8H2,1-2H3.
What are the key properties of 6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene?
6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene has a molecular weight of 434.60 g/mol, XLogP of 8.73, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene is sourced from PubChem (CID 139877289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).